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

• ChemBase ID: 802605
• Molecular Formular: C14H24N2O5
• Molecular Mass: 300.35076
• Monoisotopic Mass: 300.16852188
• SMILES: C1(C(=O)N(CCN1C(=O)OC(C)(C)C)CC(=O)O)C(C)C
• Canonical SMILES: CC(C1C(=O)N(CCN1C(=O)OC(C)(C)C)CC(=O)O)C
• InChI: InChI=1S/C14H24N2O5/c1-9(2)11-12(19)15(8-10(17)18)6-7-16(11)13(20)21-14(3,4)5/h9,11H,6-8H2,1-5H3,(H,17,18)
• InChIKey: ZPSRFZLTIBBJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]-2-oxo-3-(propan-2-yl)piperazin-1-yl}acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)-3-isopropyl-2-oxopiperazin-1-yl]acetic acid
• Synonyms: 4-CARBOXYMETHYL-2-ISOPROPYL-3-OXO-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 3.5450916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9768589
• LogD (pH = 7.4): -2.3899972
• Log P: 0.97142524
• Molar Refractivity: 74.9938 cm^3
• Polarizability: 29.528759 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%