(2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid

C14H18FNO6S — CID 166283299

IUPAC(2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCCO[C@@H]1C[C@@H](C(=O)O)N(S(=O)(=O)c2cc(F)ccc2OC)C1
InChIInChI=1S/C14H18FNO6S/c1-3-22-10-7-11(14(17)18)16(8-10)23(19,20)13-6-9(15)4-5-12(13)21-2/h4-6,10-11H,3,7-8H2,1-2H3,(H,17,18)/t10-,11+/m1/s1
InChIKeyOIDPGIBNEGZGBX-MNOVXSKESA-N
MW347.36 g/mol
LogP1.09
Rot. Bonds6

About (2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 166283299) has the molecular formula C14H18FNO6S and a molecular weight of 347.36 g/mol. Its IUPAC name is (2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID166283299
Molecular FormulaC14H18FNO6S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name(2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCCO[C@@H]1C[C@@H](C(=O)O)N(S(=O)(=O)c2cc(F)ccc2OC)C1
InChIInChI=1S/C14H18FNO6S/c1-3-22-10-7-11(14(17)18)16(8-10)23(19,20)13-6-9(15)4-5-12(13)21-2/h4-6,10-11H,3,7-8H2,1-2H3,(H,17,18)/t10-,11+/m1/s1
InChIKeyOIDPGIBNEGZGBX-MNOVXSKESA-N
XLogP1.09
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid
CID 166283306
4-hydroxy-1-(2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43092681
(2S)-4-hydroxy-1-(2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 61144403
(2S)-1-(2-chloro-5-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 105399718
1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817351
1-(2,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43089772
1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-phenylpiperazine
CID 1085531
cyclobutyl-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818774
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 17018176
(4R)-3-(2-methoxy-5-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 61142127
1-benzyl-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
CID 6499746

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 166283299) is (2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid is CCO[C@@H]1C[C@@H](C(=O)O)N(S(=O)(=O)c2cc(F)ccc2OC)C1.
What is the InChIKey of (2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is OIDPGIBNEGZGBX-MNOVXSKESA-N. The full InChI is InChI=1S/C14H18FNO6S/c1-3-22-10-7-11(14(17)18)16(8-10)23(19,20)13-6-9(15)4-5-12(13)21-2/h4-6,10-11H,3,7-8H2,1-2H3,(H,17,18)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 347.36 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166283299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).