tert-butyl 2-carbamoylpyrrolidine-1-carboxylate

• ChemBase ID: 287505
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: O=C(N1C(C(=O)N)CCC1)OC(C)(C)C
• Canonical SMILES: NC(=O)C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13/h7H,4-6H2,1-3H3,(H2,11,13)
• InChIKey: PITJAAIPVBVRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-carbamoylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-carbamoylpyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 2-carbamoylpyrrolidine-1-carboxylate

Database IDs

• CAS Number: 54503-10-5
• PubChem SID: 180673036
• PubChem CID: 3016886

CALCULATED PROPERTIES

• Acid pKa: 16.045723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37910903
• LogD (pH = 7.4): 0.37910903
• Log P: 0.37910903
• Molar Refractivity: 54.8816 cm^3
• Polarizability: 21.589672 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%