3-{4-[(tert-butoxy)carbonyl]-2-oxopiperazin-1-yl}propanoic acid

• ChemBase ID: 802574
• Molecular Formular: C12H20N2O5
• Molecular Mass: 272.2976
• Monoisotopic Mass: 272.13722175
• SMILES: C(=O)(CCN1C(=O)CN(CC1)C(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)CCN1CCN(CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H20N2O5/c1-12(2,3)19-11(18)14-7-6-13(9(15)8-14)5-4-10(16)17/h4-8H2,1-3H3,(H,16,17)
• InChIKey: WARCSEXCTSTQTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(tert-butoxy)carbonyl]-2-oxopiperazin-1-yl}propanoic acid
• IUPAC Traditional name: 3-[4-(tert-butoxycarbonyl)-2-oxopiperazin-1-yl]propanoic acid
• Synonyms: 3-(4-(TERT-BUTOXYCARBONYL)-2-OXOPIPERAZIN-1-YL)PROPANOIC ACID

Database IDs

• CAS Number: 549506-47-0

CALCULATED PROPERTIES

• Acid pKa: 3.8850505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8679292
• LogD (pH = 7.4): -3.469072
• Log P: -0.24782148
• Molar Refractivity: 66.2037 cm^3
• Polarizability: 25.885607 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%