tert-butyl N-[(3S)-5-oxopyrrolidin-3-yl]carbamate

• ChemBase ID: 289489
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: O=C(OC(C)(C)C)N[C@H]1CC(=O)NC1
• Canonical SMILES: O=C1NC[C@H](C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16N2O3/c1-9(2,3)14-8(13)11-6-4-7(12)10-5-6/h6H,4-5H2,1-3H3,(H,10,12)(H,11,13)/t6-/m0/s1
• InChIKey: PFHVTCWJHBHEFA-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S)-5-oxopyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S)-5-oxopyrrolidin-3-yl]carbamate
• Synonyms: (S)-tert-Butyl (5-oxopyrrolidin-3-yl)carbamate

Database IDs

• CAS Number: 672883-23-7
• MDL Number: MFCD20257110
• PubChem SID: 180675020
• PubChem CID: 45091936

CALCULATED PROPERTIES

• Acid pKa: 14.083677
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.113389865
• LogD (pH = 7.4): -0.11338993
• Log P: -0.11338986
• Molar Refractivity: 49.9959 cm^3
• Polarizability: 19.763334 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%