tert-butyl (3S)-3-cyanopyrrolidine-1-carboxylate

• ChemBase ID: 813376
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: N1(C[C@H](CC1)C#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#C[C@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-5,7H2,1-3H3/t8-/m1/s1
• InChIKey: VDDMCMFPUSCJNA-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-cyanopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-cyanopyrrolidine-1-carboxylate
• Synonyms: (S)-1-BOC-3-CYANOPYRROLIDINE

Database IDs

• CAS Number: 132945-78-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9327129
• LogD (pH = 7.4): 0.9327129
• Log P: 0.9327129
• Molar Refractivity: 52.2947 cm^3
• Polarizability: 20.195545 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%