tert-butyl N-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamate

• ChemBase ID: 76094
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N([C@H]1[C@H](c2ccccc2)CNC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CNC[C@H]1c1ccccc1
• InChI: InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-13-10-16-9-12(13)11-7-5-4-6-8-11/h4-8,12-13,16H,9-10H2,1-3H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: OQKMVLIVAWGYRD-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamate
• Synonyms: (+/-)-trans-tert-Butyl (4-phenylpyrrolidin-3-yl)carbamate; (+/-)-trans-3-Amino-4-phenylpyrrolidine, 3-BOC protected; tert-butyl (3S,4R)-4-phenylpyrrolidin-3-ylcarbamate

Database IDs

• CAS Number: 351360-61-7; 351360-61-7(relative)
• PubChem SID: 162104370
• PubChem CID: 17998805

CALCULATED PROPERTIES

• Acid pKa: 14.664804
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1587695
• LogD (pH = 7.4): -0.50857604
• Log P: 2.0635645
• Molar Refractivity: 74.5942 cm^3
• Polarizability: 29.598095 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: >97%ee