tert-butyl 2-(4-aminopiperidine-1-carbonyl)piperidine-1-carboxylate

• ChemBase ID: 282471
• Molecular Formular: C16H29N3O3
• Molecular Mass: 311.41976
• Monoisotopic Mass: 311.2208918
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)N2CCC(CC2)N)CCCC1
• Canonical SMILES: NC1CCN(CC1)C(=O)C1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H29N3O3/c1-16(2,3)22-15(21)19-9-5-4-6-13(19)14(20)18-10-7-12(17)8-11-18/h12-13H,4-11,17H2,1-3H3
• InChIKey: PULIROZVDBWQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(4-aminopiperidine-1-carbonyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(4-aminopiperidine-1-carbonyl)piperidine-1-carboxylate
• Synonyms: tert-butyl 2-[(4-aminopiperidin-1-yl)carbonyl]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD18089588
• PubChem SID: 180668002
• PubChem CID: 50986442

CALCULATED PROPERTIES

• Acid pKa: 18.987358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.535619
• LogD (pH = 7.4): -1.9666852
• Log P: 0.48220763
• Molar Refractivity: 84.6578 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): 1.315

Product Information

• Purity: 95%