tert-butyl N-[(3R)-2-oxopyrrolidin-3-yl]carbamate

• ChemBase ID: 815699
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: N(C(=O)OC(C)(C)C)[C@H]1C(=O)NCC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CCNC1=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)/t6-/m1/s1
• InChIKey: DVWCHAUBYVZILO-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
• Synonyms: (R)-tert-butyl 2-oxopyrrolidin-3-ylcarbamate

Database IDs

• CAS Number: 251938-49-5

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: 98%