tert-butyl (3S)-3-(naphthalen-1-yl)piperazine-1-carboxylate

• ChemBase ID: 805626
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)c1c2ccccc2ccc1
• Canonical SMILES: O=C(N1CCN[C@H](C1)c1cccc2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C19H24N2O2/c1-19(2,3)23-18(22)21-12-11-20-17(13-21)16-10-6-8-14-7-4-5-9-15(14)16/h4-10,17,20H,11-13H2,1-3H3/t17-/m1/s1
• InChIKey: QHZMWAONXYUNDQ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(naphthalen-1-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(naphthalen-1-yl)piperazine-1-carboxylate
• Synonyms: (S)-3-NAPHTHALEN-1-YL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3666786
• LogD (pH = 7.4): 2.9855158
• Log P: 3.328103
• Molar Refractivity: 91.1769 cm^3
• Polarizability: 37.135662 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%