benzyl (2S,3aR,6aR)-octahydrocyclopenta[b]pyrrole-2-carboxylate

• ChemBase ID: 160910
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: [C@H]12[C@H](N[C@@H](C1)C(=O)OCc1ccccc1)CCC2
• Canonical SMILES: O=C([C@H]1N[C@H]2[C@@H](C1)CCC2)OCc1ccccc1
• InChI: InChI=1S/C15H19NO2/c17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14/h1-3,5-6,12-14,16H,4,7-10H2/t12-,13-,14+/m1/s1
• InChIKey: KEDWLCOPRDSQBB-MCIONIFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,3aR,6aR)-octahydrocyclopenta[b]pyrrole-2-carboxylate
• IUPAC Traditional name: benzyl (2S,3aR,6aR)-octahydrocyclopenta[b]pyrrole-2-carboxylate
• Synonyms: (2α,3aα,6aα)-Octahydro-cyclopenta[b]pyrrole-2-carboxylic Acid Phenylmethyl Ester; (1R,3S,5R)-2-Azabicyclo[3.3.0]octane-3-carboxylic Acid, Benzyl Ester

Database IDs

• CAS Number: 130609-48-2
• PubChem SID: 162255045
• PubChem CID: 10955830

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.42456844
• LogD (pH = 7.4): 2.1198795
• Log P: 2.6135702
• Molar Refractivity: 69.0582 cm^3
• Polarizability: 27.73149 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Thick Yellow Oil