tert-butyl (3R)-3-[(pyridin-4-yl)methyl]piperazine-1-carboxylate

• ChemBase ID: 806007
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: C1[C@H](NCCN1C(=O)OC(C)(C)C)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN[C@@H](C1)Cc1ccncc1)OC(C)(C)C
• InChI: InChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-9-8-17-13(11-18)10-12-4-6-16-7-5-12/h4-7,13,17H,8-11H2,1-3H3/t13-/m1/s1
• InChIKey: AKWHKELXLVYKSB-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-[(pyridin-4-yl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-(pyridin-4-ylmethyl)piperazine-1-carboxylate
• Synonyms: (R)-3-PYRIDIN-4-YLMETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6110261
• LogD (pH = 7.4): 1.074465
• Log P: 1.4096152
• Molar Refractivity: 77.3248 cm^3
• Polarizability: 30.541832 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%