benzyl N-[(3S)-pyrrolidin-3-yl]carbamate

• ChemBase ID: 293911
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: O=C(N[C@@H]1CNCC1)OCc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1CNCC1)OCc1ccccc1
• InChI: InChI=1S/C12H16N2O2/c15-12(14-11-6-7-13-8-11)16-9-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2,(H,14,15)/t11-/m0/s1
• InChIKey: DSOICHFMGRBFCM-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(3S)-pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: benzyl N-[(3S)-pyrrolidin-3-yl]carbamate
• Synonyms: (S)-3-N-Cbz-aminopyrrolidine

Database IDs

• CAS Number: 176970-12-0
• PubChem SID: 180679442
• PubChem CID: 40425231

CALCULATED PROPERTIES

• Acid pKa: 14.652087
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.111828
• LogD (pH = 7.4): -1.6885774
• Log P: 1.1209505
• Molar Refractivity: 60.8898 cm^3
• Polarizability: 24.070395 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%