tert-butyl 4-(cycloheptylamino)piperidine-1-carboxylate

• ChemBase ID: 812002
• Molecular Formular: C17H32N2O2
• Molecular Mass: 296.44818
• Monoisotopic Mass: 296.24637827
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)NC1CCCCCC1
• Canonical SMILES: O=C(N1CCC(CC1)NC1CCCCCC1)OC(C)(C)C
• InChI: InChI=1S/C17H32N2O2/c1-17(2,3)21-16(20)19-12-10-15(11-13-19)18-14-8-6-4-5-7-9-14/h14-15,18H,4-13H2,1-3H3
• InChIKey: UGNLRZAGDPPVIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(cycloheptylamino)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(cycloheptylamino)piperidine-1-carboxylate
• Synonyms: 1-BOC-4-CYCLOHEPTYLAMINO-PIPERIDINE

Database IDs

• CAS Number: 319427-80-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.260935
• LogD (pH = 7.4): -0.06474984
• Log P: 2.977912
• Molar Refractivity: 85.4601 cm^3
• Polarizability: 34.008545 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%