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

C17H19ClFNO3 — CID 40645043

IUPAC[(2S)-butan-2-yl] (4R)-4-(2-chloro-6-fluorophenyl)-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]1c1c(F)cccc1Cl
InChIInChI=1S/C17H19ClFNO3/c1-4-9(2)23-17(22)15-10(3)20-14(21)8-11(15)16-12(18)6-5-7-13(16)19/h5-7,9,11H,4,8H2,1-3H3,(H,20,21)/t9-,11+/m0/s1
InChIKeyWWTILYJWFQVYEZ-GXSJLCMTSA-N
MW339.79 g/mol
LogP3.70
Rot. Bonds4

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

[(2S)-butan-2-yl] (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 40645043) has the molecular formula C17H19ClFNO3 and a molecular weight of 339.79 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID40645043
Molecular FormulaC17H19ClFNO3
Molecular Weight339.79 g/mol
Exact Mass339.10
IUPAC Name[(2S)-butan-2-yl] (4R)-4-(2-chloro-6-fluorophenyl)-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]1c1c(F)cccc1Cl
InChIInChI=1S/C17H19ClFNO3/c1-4-9(2)23-17(22)15-10(3)20-14(21)8-11(15)16-12(18)6-5-7-13(16)19/h5-7,9,11H,4,8H2,1-3H3,(H,20,21)/t9-,11+/m0/s1
InChIKeyWWTILYJWFQVYEZ-GXSJLCMTSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

[(2S)-butan-2-yl] (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645270
methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 760384
2-methoxyethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7127195
[(2S)-butan-2-yl] (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645268
(4-methylphenyl)methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412695
cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17060628
ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488619
[(2R)-butan-2-yl] (4R,7R)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51667236
2-ethoxyethyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645055
[(2R)-butan-2-yl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 27516774
[(2S)-butan-2-yl] (4R)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 717429
cyclopentyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7443777

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 40645043) is [(2S)-butan-2-yl] (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] (4R)-4-(2-chloro-6-fluorophenyl)-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]1c1c(F)cccc1Cl.
What is the InChIKey of [(2S)-butan-2-yl] (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is WWTILYJWFQVYEZ-GXSJLCMTSA-N. The full InChI is InChI=1S/C17H19ClFNO3/c1-4-9(2)23-17(22)15-10(3)20-14(21)8-11(15)16-12(18)6-5-7-13(16)19/h5-7,9,11H,4,8H2,1-3H3,(H,20,21)/t9-,11+/m0/s1.
What are the key properties of [(2S)-butan-2-yl] (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
[(2S)-butan-2-yl] (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 339.79 g/mol, XLogP of 3.70, 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] (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 40645043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).