tert-butyl N-[4-oxo-4-(piperazin-1-yl)butyl]carbamate

• ChemBase ID: 282442
• Molecular Formular: C13H25N3O3
• Molecular Mass: 271.3559
• Monoisotopic Mass: 271.18959168
• SMILES: N1(C(=O)CCCNC(=O)OC(C)(C)C)CCNCC1
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC(=O)N1CCNCC1
• InChI: InChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)15-6-4-5-11(17)16-9-7-14-8-10-16/h14H,4-10H2,1-3H3,(H,15,18)
• InChIKey: RDRJEKGXODGJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-oxo-4-(piperazin-1-yl)butyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-oxo-4-(piperazin-1-yl)butyl]carbamate
• Synonyms: tert-butyl N-[4-oxo-4-(piperazin-1-yl)butyl]carbamate

Database IDs

• MDL Number: MFCD18089563
• PubChem SID: 180667973
• PubChem CID: 50986503

CALCULATED PROPERTIES

• Acid pKa: 15.827738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3001182
• LogD (pH = 7.4): -0.58606446
• Log P: -0.025223069
• Molar Refractivity: 72.7018 cm^3
• Polarizability: 28.612335 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.165

Product Information

• Purity: 95%