1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide

C16H20ClFN2O3S — CID 110876770

IUPAC1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCSCC[C@@H](CO)NC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H20ClFN2O3S/c1-24-5-4-11(9-21)19-16(23)10-6-15(22)20(8-10)12-2-3-14(18)13(17)7-12/h2-3,7,10-11,21H,4-6,8-9H2,1H3,(H,19,23)/t10?,11-/m0/s1
InChIKeyYXDLWZRGULXFMT-DTIOYNMSSA-N
MW374.87 g/mol
LogP2.06
Rot. Bonds7

About 1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide

1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 110876770) has the molecular formula C16H20ClFN2O3S and a molecular weight of 374.87 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID110876770
Molecular FormulaC16H20ClFN2O3S
Molecular Weight374.87 g/mol
Exact Mass374.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCSCC[C@@H](CO)NC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H20ClFN2O3S/c1-24-5-4-11(9-21)19-16(23)10-6-15(22)20(8-10)12-2-3-14(18)13(17)7-12/h2-3,7,10-11,21H,4-6,8-9H2,1H3,(H,19,23)/t10?,11-/m0/s1
InChIKeyYXDLWZRGULXFMT-DTIOYNMSSA-N
XLogP2.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 91639880
(3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 100907003
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium
CID 3469819
1-(3-chloro-4-fluorophenyl)-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 3469820
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873905
(2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 120525907
(3R)-1-(3-chloro-4-fluorophenyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 29094993
(3S)-1-(3-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 29094847
N-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4095917
1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 17225505

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 110876770) is 1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide is CSCC[C@@H](CO)NC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YXDLWZRGULXFMT-DTIOYNMSSA-N. The full InChI is InChI=1S/C16H20ClFN2O3S/c1-24-5-4-11(9-21)19-16(23)10-6-15(22)20(8-10)12-2-3-14(18)13(17)7-12/h2-3,7,10-11,21H,4-6,8-9H2,1H3,(H,19,23)/t10?,11-/m0/s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 374.87 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 110876770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).