tert-butyl N-[1-oxo-1-(piperazin-1-yl)butan-2-yl]carbamate

• ChemBase ID: 282443
• Molecular Formular: C13H25N3O3
• Molecular Mass: 271.3559
• Monoisotopic Mass: 271.18959168
• SMILES: C(=O)(N1CCNCC1)C(NC(=O)OC(C)(C)C)CC
• Canonical SMILES: CCC(C(=O)N1CCNCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25N3O3/c1-5-10(15-12(18)19-13(2,3)4)11(17)16-8-6-14-7-9-16/h10,14H,5-9H2,1-4H3,(H,15,18)
• InChIKey: AFTFWRROJSCRMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-oxo-1-(piperazin-1-yl)butan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-oxo-1-(piperazin-1-yl)butan-2-yl]carbamate
• Synonyms: tert-butyl N-[1-oxo-1-(piperazin-1-yl)butan-2-yl]carbamate

Database IDs

• MDL Number: MFCD18089564
• PubChem SID: 180667974
• PubChem CID: 50987829

CALCULATED PROPERTIES

• Acid pKa: 13.811919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7344309
• LogD (pH = 7.4): -0.02039129
• Log P: 0.5403896
• Molar Refractivity: 72.2653 cm^3
• Polarizability: 28.612335 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.592

Product Information

• Purity: 95%