tert-butyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate

• ChemBase ID: 61532
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C1CC(NC1=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCC(=O)N1
• InChI: InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)11-6-7-4-5-8(13)12-7/h7H,4-6H2,1-3H3,(H,11,14)(H,12,13)
• InChIKey: QAZQYXLZGZFSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate
• Synonyms: tert-Butyl [(5-oxopyrrolidin-2-yl)methyl]carbamate

Database IDs

• MDL Number: MFCD09753943
• PubChem SID: 162027273
• PubChem CID: 21681641

CALCULATED PROPERTIES

• Acid pKa: 14.308841
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.17527124
• LogD (pH = 7.4): 0.1752713
• Log P: 0.17527135
• Molar Refractivity: 54.7509 cm^3
• Polarizability: 21.589672 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false