1-[(tert-butoxy)carbonyl]-4-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid

• ChemBase ID: 811082
• Molecular Formular: C14H22N2O6
• Molecular Mass: 314.33428
• Monoisotopic Mass: 314.14778643
• SMILES: C1(CN(CCN1C(=O)OC(C)(C)C)C(=O)OCC=C)C(=O)O
• Canonical SMILES: C=CCOC(=O)N1CCN(C(C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O6/c1-5-8-21-12(19)15-6-7-16(10(9-15)11(17)18)13(20)22-14(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,17,18)
• InChIKey: RRDGPPKUMBLVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid
• Synonyms: PIPERAZINE-1,2,4-TRICARBOXYLIC ACID 4-ALLYL ESTER 1-TERT-BUTYL ESTER

Database IDs

• CAS Number: 221524-06-7

CALCULATED PROPERTIES

• Acid pKa: 3.8202505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47783023
• LogD (pH = 7.4): -2.0481565
• Log P: 1.2048091
• Molar Refractivity: 76.626 cm^3
• Polarizability: 30.026241 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%