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

• ChemBase ID: 160911
• Molecular Formular: C15H20ClNO2
• Molecular Mass: 281.7778
• Monoisotopic Mass: 281.11825657
• SMILES: [C@H]12[C@H](N[C@H](C1)C(=O)OCc1ccccc1)CCC2.Cl
• Canonical SMILES: O=C([C@@H]1N[C@H]2[C@@H](C1)CCC2)OCc1ccccc1.Cl
• InChI: InChI=1S/C15H19NO2.ClH/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;1H/t12-,13-,14-;/m1./s1
• InChIKey: HLXCXOQXUDRJLF-MBLYYGPHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 138877-09-5
• PubChem SID: 162255046
• PubChem CID: 46783550

CALCULATED PROPERTIES

• H Acceptors: 2
• 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

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: White Solid
• Melting Point: 197-199°C

Safety Information

• Storage Condition: Refrigerator