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

• ChemBase ID: 813222
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CC1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)13-5-4-12-8(7-13)6-9(14)15/h8,12H,4-7H2,1-3H3,(H,14,15)
• InChIKey: JTCVUIFTKFUZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 183591-72-2

CALCULATED PROPERTIES

• Acid pKa: 3.629813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1172254
• LogD (pH = 7.4): -2.2431371
• Log P: -2.1182022
• Molar Refractivity: 60.8981 cm^3
• Polarizability: 24.284832 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%