tert-butyl 4-[(pyridin-3-ylmethyl)amino]piperidine-1-carboxylate

• ChemBase ID: 73541
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N(C1CCN(CC1)C(=O)OC(C)(C)C)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)NCc1cccnc1)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-9-6-14(7-10-19)18-12-13-5-4-8-17-11-13/h4-5,8,11,14,18H,6-7,9-10,12H2,1-3H3
• InChIKey: IQMCTYWPKOUSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(pyridin-3-ylmethyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(pyridin-3-ylmethyl)amino]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-[(pyridin-3-ylmethyl)amino]piperidine-1-carboxylate; 4-[(Pyridin-3-ylmethyl)amino]piperidine, N1-BOC protected

Database IDs

• MDL Number: MFCD04114984
• PubChem SID: 162038460
• PubChem CID: 2761049

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9100037
• LogD (pH = 7.4): -0.70594954
• Log P: 1.2408735
• Molar Refractivity: 82.3006 cm^3
• Polarizability: 32.380737 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48°C

Safety Information

• Storage Warning: Irritant