[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate

C28H36FNO2 — CID 101250509

IUPAC[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
SMILESCN1CC[C@@H](c2ccc(F)cc2)[C@H](C(=O)O[C@H]2CCCC[C@@H]2C(C)(C)c2ccccc2)C1
InChIInChI=1S/C28H36FNO2/c1-28(2,21-9-5-4-6-10-21)25-11-7-8-12-26(25)32-27(31)24-19-30(3)18-17-23(24)20-13-15-22(29)16-14-20/h4-6,9-10,13-16,23-26H,7-8,11-12,17-19H2,1-3H3/t23-,24+,25-,26-/m0/s1
InChIKeyDPYRCIUUVRHEGM-QYOOZWMWSA-N
MW437.60 g/mol
LogP5.94
Rot. Bonds5

About [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate

[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate (PubChem CID 101250509) has the molecular formula C28H36FNO2 and a molecular weight of 437.60 g/mol. Its IUPAC name is [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
PubChem CID101250509
Molecular FormulaC28H36FNO2
Molecular Weight437.60 g/mol
Exact Mass437.27
IUPAC Name[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
SMILESCN1CC[C@@H](c2ccc(F)cc2)[C@H](C(=O)O[C@H]2CCCC[C@@H]2C(C)(C)c2ccccc2)C1
InChIInChI=1S/C28H36FNO2/c1-28(2,21-9-5-4-6-10-21)25-11-7-8-12-26(25)32-27(31)24-19-30(3)18-17-23(24)20-13-15-22(29)16-14-20/h4-6,9-10,13-16,23-26H,7-8,11-12,17-19H2,1-3H3/t23-,24+,25-,26-/m0/s1
InChIKeyDPYRCIUUVRHEGM-QYOOZWMWSA-N
XLogP5.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.60
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate?
The IUPAC name of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate (CID 101250509) is [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate.
What is the SMILES notation for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate?
The canonical SMILES for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate is CN1CC[C@@H](c2ccc(F)cc2)[C@H](C(=O)O[C@H]2CCCC[C@@H]2C(C)(C)c2ccccc2)C1.
What is the InChIKey of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate?
The InChIKey is DPYRCIUUVRHEGM-QYOOZWMWSA-N. The full InChI is InChI=1S/C28H36FNO2/c1-28(2,21-9-5-4-6-10-21)25-11-7-8-12-26(25)32-27(31)24-19-30(3)18-17-23(24)20-13-15-22(29)16-14-20/h4-6,9-10,13-16,23-26H,7-8,11-12,17-19H2,1-3H3/t23-,24+,25-,26-/m0/s1.
What are the key properties of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate?
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate has a molecular weight of 437.60 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 101250509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).