tert-butyl 3-(cyanomethyl)piperidine-1-carboxylate

• ChemBase ID: 63810
• Molecular Formular: C12H20N2O2
• Molecular Mass: 224.2994
• Monoisotopic Mass: 224.15247789
• SMILES: C1CC(CC#N)CN(C(=O)OC(C)(C)C)C1
• Canonical SMILES: N#CCC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-8-4-5-10(9-14)6-7-13/h10H,4-6,8-9H2,1-3H3
• InChIKey: RWAQULYYWNUYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(cyanomethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(cyanomethyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-(cyanomethyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 256411-39-9; 948015-72-3
• MDL Number: MFCD08461079
• PubChem SID: 162029549
• PubChem CID: 23562638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4879293
• LogD (pH = 7.4): 1.4879293
• Log P: 1.4879293
• Molar Refractivity: 61.5478 cm^3
• Polarizability: 23.862705 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 1.77

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%