2-{4-[(tert-butoxy)carbonyl]piperazine-1-carbonyl}cyclopropane-1-carboxylic acid

• ChemBase ID: 43449
• Molecular Formular: C14H22N2O5
• Molecular Mass: 298.33488
• Monoisotopic Mass: 298.15287181
• SMILES: C1(C(C1)C(=O)O)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CC1C(=O)O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)16-6-4-15(5-7-16)11(17)9-8-10(9)12(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
• InChIKey: IXEURNCUEORGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazine-1-carbonyl}cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-[4-(tert-butoxycarbonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
• Synonyms: 2-{[4-(tert-butoxycarbonyl)piperazino]carbonyl}cyclopropanecarboxylic acid; 2-{[4-(tert-Butoxycarbonyl)piperazino]-carbonyl}cyclopropanecarboxylic acid; 4-[(2-Carboxycyclopropyl)carbonyl]piperazine, N1-BOC protected; 2-{[4-(tert-Butoxycarbonyl)piperazin-1-yl]carbonyl}cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12025896
• PubChem SID: 162048212
• PubChem CID: 45588239

CALCULATED PROPERTIES

• Acid pKa: 3.9418578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3985115
• LogD (pH = 7.4): -3.0245962
• Log P: 0.16686924
• Molar Refractivity: 73.6489 cm^3
• Polarizability: 28.821854 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 194 °C; 193-194°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%