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

• ChemBase ID: 282444
• Molecular Formular: C13H25N3O3
• Molecular Mass: 271.3559
• Monoisotopic Mass: 271.18959168
• SMILES: C(=O)(C(NC(=O)OC(C)(C)C)(C)C)N1CCNCC1
• Canonical SMILES: O=C(C(NC(=O)OC(C)(C)C)(C)C)N1CCNCC1
• InChI: InChI=1S/C13H25N3O3/c1-12(2,3)19-11(18)15-13(4,5)10(17)16-8-6-14-7-9-16/h14H,6-9H2,1-5H3,(H,15,18)
• InChIKey: WSWFIVDZAHHZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089565
• PubChem SID: 180667975
• PubChem CID: 50986458

CALCULATED PROPERTIES

• Acid pKa: 13.7509165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8241739
• LogD (pH = 7.4): -0.11013689
• Log P: 0.4506331
• Molar Refractivity: 72.4546 cm^3
• Polarizability: 28.612335 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%