(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid

C14H17NO5S — CID 125134918

IUPAC(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(C(=O)N2CC[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C14H17NO5S/c1-2-21(19,20)12-5-3-10(4-6-12)13(16)15-8-7-11(9-15)14(17)18/h3-6,11H,2,7-9H2,1H3,(H,17,18)/t11-/m1/s1
InChIKeySSXIWRYOLYQLHG-LLVKDONJSA-N
MW311.36 g/mol
LogP1.03
Rot. Bonds4

About (3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid

(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 125134918) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID125134918
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(C(=O)N2CC[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C14H17NO5S/c1-2-21(19,20)12-5-3-10(4-6-12)13(16)15-8-7-11(9-15)14(17)18/h3-6,11H,2,7-9H2,1H3,(H,17,18)/t11-/m1/s1
InChIKeySSXIWRYOLYQLHG-LLVKDONJSA-N
XLogP1.03
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354199
(3R)-1-(4-cyclopentylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134764
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119354632
1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid
CID 119166185
[4-(1-aminoethyl)piperidin-1-yl]-(4-ethylsulfonylphenyl)methanone
CID 119520336
(3S)-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703559
1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117138
1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 126773133
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119355321
1-[4-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354937

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid (CID 125134918) is (3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid is CCS(=O)(=O)c1ccc(C(=O)N2CC[C@@H](C(=O)O)C2)cc1.
What is the InChIKey of (3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SSXIWRYOLYQLHG-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-2-21(19,20)12-5-3-10(4-6-12)13(16)15-8-7-11(9-15)14(17)18/h3-6,11H,2,7-9H2,1H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125134918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).