[2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C19H16ClF2NO6S — CID 7041899

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H16ClF2NO6S/c20-12-2-4-14(5-3-12)30(27,28)23-9-13(24)8-17(23)19(26)29-10-18(25)11-1-6-15(21)16(22)7-11/h1-7,13,17,24H,8-10H2/t13-,17-/m0/s1
InChIKeyWWFFNVGJSHGKFW-GUYCJALGSA-N
MW459.85 g/mol
LogP2.17
Rot. Bonds6

About [2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 7041899) has the molecular formula C19H16ClF2NO6S and a molecular weight of 459.85 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID7041899
Molecular FormulaC19H16ClF2NO6S
Molecular Weight459.85 g/mol
Exact Mass459.04
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H16ClF2NO6S/c20-12-2-4-14(5-3-12)30(27,28)23-9-13(24)8-17(23)19(26)29-10-18(25)11-1-6-15(21)16(22)7-11/h1-7,13,17,24H,8-10H2/t13-,17-/m0/s1
InChIKeyWWFFNVGJSHGKFW-GUYCJALGSA-N
XLogP2.17
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.85
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate with MolForge

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 4843809
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 2481818
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 41183841
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
[2-(2-chlorophenyl)-2-oxoethyl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 40786871
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 3437214
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 3639253
(2R,4R)-1-(3,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000902
phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 41114667
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 97289162

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 7041899) is [2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is WWFFNVGJSHGKFW-GUYCJALGSA-N. The full InChI is InChI=1S/C19H16ClF2NO6S/c20-12-2-4-14(5-3-12)30(27,28)23-9-13(24)8-17(23)19(26)29-10-18(25)11-1-6-15(21)16(22)7-11/h1-7,13,17,24H,8-10H2/t13-,17-/m0/s1.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 459.85 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 7041899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).