tert-butyl N-[(2S)-5-(dimethylamino)-1-oxo-1-(piperazin-1-yl)pentan-2-yl]carbamate

• ChemBase ID: 101855
• Molecular Formular: C16H32N4O3
• Molecular Mass: 328.45028
• Monoisotopic Mass: 328.2474409
• SMILES: C(=O)(N1CCNCC1)[C@@H](NC(=O)OC(C)(C)C)CCCN(C)C
• Canonical SMILES: CN(CCC[C@@H](C(=O)N1CCNCC1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H32N4O3/c1-16(2,3)23-15(22)18-13(7-6-10-19(4)5)14(21)20-11-8-17-9-12-20/h13,17H,6-12H2,1-5H3,(H,18,22)/t13-/m0/s1
• InChIKey: CDZDEHVWAXDQAQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-5-(dimethylamino)-1-oxo-1-(piperazin-1-yl)pentan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-5-(dimethylamino)-1-oxo-1-(piperazin-1-yl)pentan-2-yl]carbamate
• Synonyms: tert-butyl (S)-4-(dimethylamino)-1-(piperazine-1-carbonyl)butylcarbamate

Database IDs

• CAS Number: 1174064-68-6
• MDL Number: MFCD13151990
• PubChem SID: 162089193
• PubChem CID: 45594327

CALCULATED PROPERTIES

• Acid pKa: 13.917595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.3013477
• LogD (pH = 7.4): -2.0898247
• Log P: 0.2570262
• Molar Refractivity: 90.5218 cm^3
• Polarizability: 35.64806 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%