benzyl (2S,3aS,6aS)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylate

• ChemBase ID: 161699
• Molecular Formular: C26H30N2O5
• Molecular Mass: 450.5268
• Monoisotopic Mass: 450.21547207
• SMILES: C(=O)([C@@H](NC(=O)OCc1ccccc1)C)N1[C@@H]2[C@H](C[C@H]1C(=O)OCc1ccccc1)CCC2
• Canonical SMILES: O=C(N[C@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)OCc1ccccc1)C)OCc1ccccc1
• InChI: InChI=1S/C26H30N2O5/c1-18(27-26(31)33-17-20-11-6-3-7-12-20)24(29)28-22-14-8-13-21(22)15-23(28)25(30)32-16-19-9-4-2-5-10-19/h2-7,9-12,18,21-23H,8,13-17H2,1H3,(H,27,31)/t18-,21-,22-,23-/m0/s1
• InChIKey: FQGLITLMBXNLFN-QGQQZZQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,3aS,6aS)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylate
• IUPAC Traditional name: benzyl (2S,3aS,6aS)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
• Synonyms: (2S,3aS,6aS)-Octahydro-1-[(2S)-1-oxo-2-[[(phenylmethoxy)carbonyl]amino]propyl]cyclopenta[b]pyrrole-2-carboxylic Acid Phenylmethyl Ester; 1-(2-Benzyloxycarbonylamino-1-oxopropyl)octahydrocyclopenta[b]pyrrole-2-carboxylic Acid Benzyl Ester

Database IDs

• CAS Number: 1356382-92-7
• PubChem SID: 162255834
• PubChem CID: 29973507

CALCULATED PROPERTIES

• Acid pKa: 13.436174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0307574
• LogD (pH = 7.4): 4.0307574
• Log P: 4.0307574
• Molar Refractivity: 122.1577 cm^3
• Polarizability: 48.123325 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Methanol
• Apperance: Light-Yellow Oil