benzyl (2R)-2-cyanopyrrolidine-1-carboxylate

• ChemBase ID: 293670
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: N#C[C@@H]1N(C(=O)OCc2ccccc2)CCC1
• Canonical SMILES: N#C[C@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H14N2O2/c14-9-12-7-4-8-15(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-8,10H2/t12-/m1/s1
• InChIKey: AUVGQGIWVNDVSL-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2R)-2-cyanopyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2R)-2-cyanopyrrolidine-1-carboxylate
• Synonyms: (R)-1-Cbz-2-Cyanopyrrolidine

Database IDs

• CAS Number: 620601-77-6
• PubChem SID: 180679201
• PubChem CID: 11447561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.914514
• LogD (pH = 7.4): 1.914514
• Log P: 1.914514
• Molar Refractivity: 62.8457 cm^3
• Polarizability: 24.236118 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%