2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid

C14H19NO5S — CID 83059060

IUPAC2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H19NO5S/c1-3-14(13(16)17)9-4-10-15(14)21(18,19)12-7-5-11(20-2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyNFVFCBJPXSTROO-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.71
Rot. Bonds5

About 2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid

2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 83059060) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID83059060
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H19NO5S/c1-3-14(13(16)17)9-4-10-15(14)21(18,19)12-7-5-11(20-2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyNFVFCBJPXSTROO-UHFFFAOYSA-N
XLogP1.71
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83075489
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595640
1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 154744979
1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83057892
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 167787662
9-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-1,9-diazaspiro[4.5]decan-10-one
CID 162635414
2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 83075818
diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 582717
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83076142
1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
CID 81258397
4-benzyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 22240811
methyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate
CID 90883271

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 83059060) is 2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is NFVFCBJPXSTROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-14(13(16)17)9-4-10-15(14)21(18,19)12-7-5-11(20-2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid?
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83059060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).