tert-butyl 4-(2-cyanoethoxy)piperidine-1-carboxylate

• ChemBase ID: 78620
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: N1(C(=O)OC(C)(C)C)CCC(CC1)OCCC#N
• Canonical SMILES: N#CCCOC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H22N2O3/c1-13(2,3)18-12(16)15-8-5-11(6-9-15)17-10-4-7-14/h11H,4-6,8-10H2,1-3H3
• InChIKey: ADKFQHPGFASCQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-cyanoethoxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-cyanoethoxy)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(2-cyanoethoxy)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD00816603
• PubChem SID: 162043383
• PubChem CID: 2774055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8244456
• LogD (pH = 7.4): 0.8244456
• Log P: 0.8244456
• Molar Refractivity: 67.9273 cm^3
• Polarizability: 26.418438 Å^3
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true