tert-butyl 3-(pyridin-3-yl)piperazine-1-carboxylate

• ChemBase ID: 76389
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: N1(C(=O)OC(C)(C)C)CC(c2cccnc2)NCC1
• Canonical SMILES: O=C(N1CCNC(C1)c1cccnc1)OC(C)(C)C
• InChI: InChI=1S/C14H21N3O2/c1-14(2,3)19-13(18)17-8-7-16-12(10-17)11-5-4-6-15-9-11/h4-6,9,12,16H,7-8,10H2,1-3H3
• InChIKey: YTZNVXDPMKDFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(pyridin-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(pyridin-3-yl)piperazine-1-carboxylate
• Synonyms: 3-pyridin-3-yl-piperazine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 886771-02-4
• MDL Number: MFCD03840083
• PubChem SID: 162041294
• PubChem CID: 4990080

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1562573
• LogD (pH = 7.4): 1.0319175
• Log P: 1.120954
• Molar Refractivity: 72.5698 cm^3
• Polarizability: 28.699793 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%