AB54920
80875-98-5 | (2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid
Manufacturer: A2B Chem
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CatalogNumber
AB54920
ChemicalName
(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid
CasNumber
80875-98-5
MolecularFormula
C9H15NO2
MolecularWeight
169.2209
MdlNumber
MFCD07782125
Smiles
OC(=O)[C@@H]1C[C@H]2[C@@H](N1)CCCC2
Complexity
193
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
3
HeavyAtomCount
12
HydrogenBondAcceptorCount
3
HydrogenBondDonorCount
2
RotatableBondCount
1
Xlogp3
-1
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CatalogNumber: AB54920
ChemicalName: (2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid
CasNumber: 80875-98-5
MolecularFormula: C9H15NO2
MolecularWeight: 169.2209
MdlNumber: MFCD07782125
Smiles: OC(=O)[C@@H]1C[C@H]2[C@@H](N1)CCCC2
Complexity: 193
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 3
HeavyAtomCount: 12
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: 2
RotatableBondCount: 1
Xlogp3: -1
CatalogNumber:
AB54920
ChemicalName:
(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid
CasNumber:
80875-98-5
MolecularFormula:
C9H15NO2
MolecularWeight:
169.2209
MdlNumber:
MFCD07782125
Smiles:
OC(=O)[C@@H]1C[C@H]2[C@@H](N1)CCCC2
Complexity:
193
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
3
HeavyAtomCount:
12
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
2
RotatableBondCount:
1
Xlogp3:
-1
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: C1=CC=C(C=C1)COCC2C(O2)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
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Smiles:
C1=CC=C(C=C1)COCC2C(O2)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: AB54922
ChemicalName: Benzyl (2s,3r)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CasNumber: 105228-46-4
MolecularFormula: C24H21NO4
MolecularWeight: 387.4278
MdlNumber: MFCD00074956
Smiles: O=C1O[C@@H](c2ccccc2)[C@H](N(C1)C(=O)OCc1ccccc1)c1ccccc1
Complexity: 547
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 2
HeavyAtomCount: 29
HydrogenBondAcceptorCount: 4
HydrogenBondDonorCount: __
RotatableBondCount: 5
Xlogp3: 4.4
CatalogNumber:
AB54922
ChemicalName:
Benzyl (2s,3r)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CasNumber:
105228-46-4
MolecularFormula:
C24H21NO4
MolecularWeight:
387.4278
MdlNumber:
MFCD00074956
Smiles:
O=C1O[C@@H](c2ccccc2)[C@H](N(C1)C(=O)OCc1ccccc1)c1ccccc1
Complexity:
547
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
2
HeavyAtomCount:
29
HydrogenBondAcceptorCount:
4
HydrogenBondDonorCount:
__
RotatableBondCount:
5
Xlogp3:
4.4
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: O=C(OC(C)(C)C)N[C@@H]([C@@H](C(=O)O)O)Cc1ccccc1
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
O=C(OC(C)(C)C)N[C@@H]([C@@H](C(=O)O)O)Cc1ccccc1
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__