(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboximidic acid

• ChemBase ID: 288442
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=N)O
• Canonical SMILES: OC(=N)[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-/m0/s1
• InChIKey: PITJAAIPVBVRAO-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboximidic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboximidic acid
• Synonyms: (R)-tert-Butyl 2-carbamoylpyrrolidine-1-carboxylate

Database IDs

• CAS Number: 35150-07-3
• MDL Number: MFCD00190827
• PubChem SID: 180673973
• PubChem CID: 7019053

CALCULATED PROPERTIES

• Acid pKa: -1.7289516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4462118
• LogD (pH = 7.4): -1.4462129
• Log P: -1.4462118
• Molar Refractivity: 65.8182 cm^3
• Polarizability: 21.548277 Å^3
• Polar Surface Area: 73.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%