tert-butyl 4-(1-aminocyclohexanecarbonyl)piperazine-1-carboxylate

• ChemBase ID: 255990
• Molecular Formular: C16H29N3O3
• Molecular Mass: 311.41976
• Monoisotopic Mass: 311.2208918
• SMILES: C(=O)(N1CCN(C(=O)C2(N)CCCCC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(C1(N)CCCCC1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H29N3O3/c1-15(2,3)22-14(21)19-11-9-18(10-12-19)13(20)16(17)7-5-4-6-8-16/h4-12,17H2,1-3H3
• InChIKey: RSILFYVRRSJTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1-aminocyclohexanecarbonyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(1-aminocyclohexanecarbonyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[(1-aminocyclohexyl)carbonyl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD10686702
• PubChem SID: 164311900
• PubChem CID: 25312533

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5574987
• LogD (pH = 7.4): -0.086861864
• Log P: 1.2676164
• Molar Refractivity: 84.4235 cm^3
• Polarizability: 33.397778 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.849

Product Information

• Purity: 95%