tert-butyl N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-N-methylcarbamate

• ChemBase ID: 282473
• Molecular Formular: C15H29N3O3
• Molecular Mass: 299.40906
• Monoisotopic Mass: 299.2208918
• SMILES: C(=O)(OC(C)(C)C)N(CCCC(=O)N1CCC(CC1)N)C
• Canonical SMILES: NC1CCN(CC1)C(=O)CCCN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C15H29N3O3/c1-15(2,3)21-14(20)17(4)9-5-6-13(19)18-10-7-12(16)8-11-18/h12H,5-11,16H2,1-4H3
• InChIKey: IPGKUTMFNCVJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-N-methylcarbamate
• Synonyms: tert-butyl N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-N-methylcarbamate

Database IDs

• MDL Number: MFCD18089590
• PubChem SID: 180668004
• PubChem CID: 50988965

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.072269
• LogD (pH = 7.4): -2.503334
• Log P: -0.05444085
• Molar Refractivity: 82.2249 cm^3
• Polarizability: 32.28237 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.614

Product Information

• Purity: 95%