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

• ChemBase ID: 282449
• Molecular Formular: C12H23N3O3
• Molecular Mass: 257.32932
• Monoisotopic Mass: 257.17394161
• SMILES: C(=O)(N(CC(=O)N1CCNCC1)C)OC(C)(C)C
• Canonical SMILES: CN(C(=O)OC(C)(C)C)CC(=O)N1CCNCC1
• InChI: InChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)14(4)9-10(16)15-7-5-13-6-8-15/h13H,5-9H2,1-4H3
• InChIKey: ZCJYGHLUISNQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12085557
• PubChem SID: 180667980
• PubChem CID: 43603123

CALCULATED PROPERTIES

• Acid pKa: 18.378578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.602055
• LogD (pH = 7.4): -0.8880126
• Log P: -0.32722095
• Molar Refractivity: 68.1441 cm^3
• Polarizability: 26.779377 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.401

Product Information

• Purity: 95%