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

• ChemBase ID: 62779
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: C1(N(c2ncccc2)CCN(C(=O)OC(C)(C)C)C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1c1ccccn1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21N3O4/c1-15(2,3)22-14(21)17-8-9-18(11(10-17)13(19)20)12-6-4-5-7-16-12/h4-7,11H,8-10H2,1-3H3,(H,19,20)
• InChIKey: TYXQKQMFQGUHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606066
• PubChem SID: 162028518
• PubChem CID: 66509337

CALCULATED PROPERTIES

• Acid pKa: 3.8088539
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19891725
• LogD (pH = 7.4): -0.74189794
• Log P: 0.24064943
• Molar Refractivity: 80.2236 cm^3
• Polarizability: 30.74219 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