(2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

C14H18FNO5S — CID 166283295

IUPAC(2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCCO[C@@H]1C[C@@H](C(=O)O)N(S(=O)(=O)c2cc(C)cc(F)c2)C1
InChIInChI=1S/C14H18FNO5S/c1-3-21-11-7-13(14(17)18)16(8-11)22(19,20)12-5-9(2)4-10(15)6-12/h4-6,11,13H,3,7-8H2,1-2H3,(H,17,18)/t11-,13+/m1/s1
InChIKeyGKYCQABQPADWPD-YPMHNXCESA-N
MW331.37 g/mol
LogP1.39
Rot. Bonds5

About (2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 166283295) has the molecular formula C14H18FNO5S and a molecular weight of 331.37 g/mol. Its IUPAC name is (2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID166283295
Molecular FormulaC14H18FNO5S
Molecular Weight331.37 g/mol
Exact Mass331.09
IUPAC Name(2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCCO[C@@H]1C[C@@H](C(=O)O)N(S(=O)(=O)c2cc(C)cc(F)c2)C1
InChIInChI=1S/C14H18FNO5S/c1-3-21-11-7-13(14(17)18)16(8-11)22(19,20)12-5-9(2)4-10(15)6-12/h4-6,11,13H,3,7-8H2,1-2H3,(H,17,18)/t11-,13+/m1/s1
InChIKeyGKYCQABQPADWPD-YPMHNXCESA-N
XLogP1.39
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-ethoxy-1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 166283299
(2S,4S)-1-(3,5-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712843
(2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid
CID 166283306
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
2-[1-(3-fluoro-5-methylphenyl)sulfonylazetidin-3-yl]-2-methoxyacetic acid
CID 166295750
ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 63322451
(2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712338
(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 66263682
(2R,4R)-1-(3,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000902
(2S,4S)-4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15222300
1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 166293375
(2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 8829281

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 166283295) is (2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is CCO[C@@H]1C[C@@H](C(=O)O)N(S(=O)(=O)c2cc(C)cc(F)c2)C1.
What is the InChIKey of (2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is GKYCQABQPADWPD-YPMHNXCESA-N. The full InChI is InChI=1S/C14H18FNO5S/c1-3-21-11-7-13(14(17)18)16(8-11)22(19,20)12-5-9(2)4-10(15)6-12/h4-6,11,13H,3,7-8H2,1-2H3,(H,17,18)/t11-,13+/m1/s1.
What are the key properties of (2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166283295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).