1-[(tert-butoxy)carbonyl]-4-(pyridin-3-yl)piperazine-2-carboxylic acid

• ChemBase ID: 62720
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: N1(C(CN(CC1)c1cnccc1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)OC(C)(C)C)c1cccnc1
• InChI: InChI=1S/C15H21N3O4/c1-15(2,3)22-14(21)18-8-7-17(10-12(18)13(19)20)11-5-4-6-16-9-11/h4-6,9,12H,7-8,10H2,1-3H3,(H,19,20)
• InChIKey: FLFIIHVTTWZCIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4-(pyridin-3-yl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-(pyridin-3-yl)piperazine-2-carboxylic acid
• Synonyms: 4-Pyridin-3-yl-piperazine-1,2-dicarboxylic acid 1-tert-butyl ester

Database IDs

• MDL Number: MFCD19691451
• PubChem SID: 162028459
• PubChem CID: 66509721

CALCULATED PROPERTIES

• Acid pKa: 3.7213516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08473113
• LogD (pH = 7.4): -1.5555232
• Log P: 0.083495885
• Molar Refractivity: 79.9101 cm^3
• Polarizability: 30.74261 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false