[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate

C23H30FNO3 — CID 91349993

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCc1cc(F)ccc1[C@@H]1CC(=O)C=CN1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C23H30FNO3/c1-14(2)19-7-5-15(3)11-22(19)28-23(27)25-10-9-18(26)13-21(25)20-8-6-17(24)12-16(20)4/h6,8-10,12,14-15,19,21-22H,5,7,11,13H2,1-4H3/t15-,19+,21+,22-/m1/s1
InChIKeyPMCVDZFSDNJASW-MBKCZMESSA-N
MW387.50 g/mol
LogP5.56
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 91349993) has the molecular formula C23H30FNO3 and a molecular weight of 387.50 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID91349993
Molecular FormulaC23H30FNO3
Molecular Weight387.50 g/mol
Exact Mass387.22
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCc1cc(F)ccc1[C@@H]1CC(=O)C=CN1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C23H30FNO3/c1-14(2)19-7-5-15(3)11-22(19)28-23(27)25-10-9-18(26)13-21(25)20-8-6-17(24)12-16(20)4/h6,8-10,12,14-15,19,21-22H,5,7,11,13H2,1-4H3/t15-,19+,21+,22-/m1/s1
InChIKeyPMCVDZFSDNJASW-MBKCZMESSA-N
XLogP5.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methylphenyl)-4-oxo-5-trimethylsilyl-2,3-dihydropyridine-1-carboxylate
CID 102268258
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23912067
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
CID 63840761
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
CID 101433355
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-oxo-2-phenyl-5-trimethylsilyl-2,3-dihydropyridine-1-carboxylate
CID 14571479
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate
CID 11822802
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
CID 102461215
3-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2,4-dimethyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 11887104
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate
CID 45155655
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate (CID 91349993) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate is Cc1cc(F)ccc1[C@@H]1CC(=O)C=CN1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is PMCVDZFSDNJASW-MBKCZMESSA-N. The full InChI is InChI=1S/C23H30FNO3/c1-14(2)19-7-5-15(3)11-22(19)28-23(27)25-10-9-18(26)13-21(25)20-8-6-17(24)12-16(20)4/h6,8-10,12,14-15,19,21-22H,5,7,11,13H2,1-4H3/t15-,19+,21+,22-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 91349993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).