tert-butyl 4-(pyrrolidin-2-yl)piperidine-1-carboxylate

• ChemBase ID: 240504
• Molecular Formular: C14H26N2O2
• Molecular Mass: 254.36844
• Monoisotopic Mass: 254.19942808
• SMILES: C(=O)(N1CCC(C2NCCC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)C1CCCN1)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-9-6-11(7-10-16)12-5-4-8-15-12/h11-12,15H,4-10H2,1-3H3
• InChIKey: NHFQVUKXYIVIDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17017060
• PubChem SID: 164296414
• PubChem CID: 71695541

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5807253
• LogD (pH = 7.4): -1.5048708
• Log P: 1.660238
• Molar Refractivity: 71.8741 cm^3
• Polarizability: 28.48516 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.44

Product Information

• Purity: 95%