[(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C17H20ClNO3 — CID 40645268

IUPAC[(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC[C@H](C)OC(=O)C1=C(C)NC(=O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO3/c1-4-10(2)22-17(21)16-11(3)19-15(20)9-14(16)12-5-7-13(18)8-6-12/h5-8,10,14H,4,9H2,1-3H3,(H,19,20)/t10-,14-/m0/s1
InChIKeyPLGRSARZIHYDFI-HZMBPMFUSA-N
MW321.80 g/mol
LogP3.56
Rot. Bonds4

About [(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

[(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 40645268) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID40645268
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name[(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC[C@H](C)OC(=O)C1=C(C)NC(=O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO3/c1-4-10(2)22-17(21)16-11(3)19-15(20)9-14(16)12-5-7-13(18)8-6-12/h5-8,10,14H,4,9H2,1-3H3,(H,19,20)/t10-,14-/m0/s1
InChIKeyPLGRSARZIHYDFI-HZMBPMFUSA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 678065
[(2S)-butan-2-yl] (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645270
[(2S)-butan-2-yl] (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645043
[(2R)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51707037
[(2R)-butan-2-yl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 27516774
propan-2-yl (4S)-4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1038838
[(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359658
(2-methoxyphenyl)methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 118694399
ethyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488631
[(2R)-butan-2-yl] (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 742670
[(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 752625
[(2R)-butan-2-yl] (4S,7R)-4-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51667203

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 40645268) is [(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC[C@H](C)OC(=O)C1=C(C)NC(=O)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is PLGRSARZIHYDFI-HZMBPMFUSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-4-10(2)22-17(21)16-11(3)19-15(20)9-14(16)12-5-7-13(18)8-6-12/h5-8,10,14H,4,9H2,1-3H3,(H,19,20)/t10-,14-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
[(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 321.80 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 40645268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).