tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate

• ChemBase ID: 290121
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: CC(C)(C)OC(=O)NC1CCNC1=O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCNC1=O
• InChI: InChI=1S/C9H16N2O3/c1-9(2,3)14-8(13)11-6-4-5-10-7(6)12/h6H,4-5H2,1-3H3,(H,10,12)(H,11,13)
• InChIKey: DVWCHAUBYVZILO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate
• Synonyms: tert-Butyl (2-oxopyrrolidin-3-yl)carbamate; tert-butyl 2-oxopyrrolidin-3-ylcarbamate

Database IDs

• CAS Number: 99780-97-9
• MDL Number: MFCD11007813
• PubChem SID: 180675652
• PubChem CID: 4198849

CALCULATED PROPERTIES

• Acid pKa: 13.4688425
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.13825364
• LogD (pH = 7.4): -0.13825396
• Log P: -0.13825363
• Molar Refractivity: 50.237 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+%; 97%