tert-butyl (2S)-2-[(pyridin-3-yl)methyl]piperazine-1-carboxylate

• ChemBase ID: 806003
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1cnccc1
• Canonical SMILES: O=C(N1CCNC[C@@H]1Cc1cccnc1)OC(C)(C)C
• InChI: InChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-8-7-17-11-13(18)9-12-5-4-6-16-10-12/h4-6,10,13,17H,7-9,11H2,1-3H3/t13-/m0/s1
• InChIKey: HQJLXSNRNHRBTN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-[(pyridin-3-yl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(pyridin-3-ylmethyl)piperazine-1-carboxylate
• Synonyms: (S)-2-PYRIDIN-3-YLMETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.747783
• LogD (pH = 7.4): 0.99115354
• Log P: 1.4096152
• Molar Refractivity: 77.3248 cm^3
• Polarizability: 30.541986 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%