tert-butyl (2R)-2-carbamoylpyrrolidine-1-carboxylate

• ChemBase ID: 69706
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: N1([C@H](CCC1)C(=O)N)C(=O)OC(C)(C)C
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=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)/t7-/m1/s1
• InChIKey: PITJAAIPVBVRAO-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35150-07-3
• PubChem SID: 162035431
• PubChem CID: 2756826

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%