tert-butyl 4-cyano-4-(pyrrolidin-1-yl)piperidine-1-carboxylate

• ChemBase ID: 33626
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: C(=O)(N1CCC(N2CCCC2)(C#N)CC1)OC(C)(C)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)OC(C)(C)C)N1CCCC1
• InChI: InChI=1S/C15H25N3O2/c1-14(2,3)20-13(19)17-10-6-15(12-16,7-11-17)18-8-4-5-9-18/h4-11H2,1-3H3
• InChIKey: FWRYMXJQVHVJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-cyano-4-(pyrrolidin-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-cyano-4-(pyrrolidin-1-yl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-cyano-4-pyrrolidin-1-ylpiperidine-1-carboxylate

Database IDs

• CAS Number: 1119452-74-2
• MDL Number: MFCD12026891
• PubChem SID: 160996933
• PubChem CID: 25219318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69029784
• LogD (pH = 7.4): 1.2711416
• Log P: 1.2869976
• Molar Refractivity: 77.7843 cm^3
• Polarizability: 30.179953 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false