2-{4-[(tert-butoxy)carbonyl]-3-(2-methylpropyl)piperazin-1-yl}acetic acid

• ChemBase ID: 815207
• Molecular Formular: C15H28N2O4
• Molecular Mass: 300.39382
• Monoisotopic Mass: 300.20490739
• SMILES: C(C(=O)O)N1CC(N(CC1)C(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(CC1CN(CCN1C(=O)OC(C)(C)C)CC(=O)O)C
• InChI: InChI=1S/C15H28N2O4/c1-11(2)8-12-9-16(10-13(18)19)6-7-17(12)14(20)21-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,18,19)
• InChIKey: BNZSQBROEOAYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]-3-(2-methylpropyl)piperazin-1-yl}acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)-3-(2-methylpropyl)piperazin-1-yl]acetic acid
• Synonyms: 2-(4-(tert-butoxycarbonyl)-3-isobutylpiperazin-1-yl)acetic acid

Database IDs

• CAS Number: 1060813-61-7

CALCULATED PROPERTIES

• Acid pKa: 1.3817391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6211488
• LogD (pH = 7.4): -0.70584714
• Log P: -0.6203598
• Molar Refractivity: 79.9156 cm^3
• Polarizability: 31.604488 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%