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

• ChemBase ID: 282441
• Molecular Formular: C12H23N3O3
• Molecular Mass: 257.32932
• Monoisotopic Mass: 257.17394161
• SMILES: C(=O)(N1CCNCC1)[C@@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: C[C@@H](C(=O)N1CCNCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N3O3/c1-9(14-11(17)18-12(2,3)4)10(16)15-7-5-13-6-8-15/h9,13H,5-8H2,1-4H3,(H,14,17)/t9-/m0/s1
• InChIKey: GOEQJAFQLQRBPH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089562
• PubChem SID: 180667972
• PubChem CID: 11128969

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.786467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2569535
• LogD (pH = 7.4): -0.5429138
• Log P: 0.017867232
• Molar Refractivity: 67.7413 cm^3
• Polarizability: 26.779377 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.063

Product Information

• Purity: 95%