tert-butyl 2-cyanopyrrolidine-1-carboxylate

• ChemBase ID: 63863
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: N1(C(C#N)CCC1)C(=O)OC(C)(C)C
• Canonical SMILES: N#CC1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-6H2,1-3H3
• InChIKey: MDMSZBHMBCNYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-cyanopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-cyanopyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 2-cyanopyrrolidine-1-carboxylate; tert-Butyl 2-cyanopyrrolidine-1-carboxylate; 2-Cyanopyrrolidine, N-BOC protected 97%

Database IDs

• CAS Number: 144688-70-0
• MDL Number: MFCD01861225
• PubChem SID: 162029602
• PubChem CID: 2756786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2440006
• LogD (pH = 7.4): 1.2440006
• Log P: 1.2440006
• Molar Refractivity: 52.0387 cm^3
• Polarizability: 20.195545 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.622

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%