3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid

C16H19FN2O6S — CID 119258727

IUPAC3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1ccccc1S(=O)(=O)N1CCOCC1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C16H19FN2O6S/c17-16(15(21)22)5-6-18(11-16)14(20)12-3-1-2-4-13(12)26(23,24)19-7-9-25-10-8-19/h1-4H,5-11H2,(H,21,22)
InChIKeyGQRBYAQQJMPQQR-UHFFFAOYSA-N
MW386.40 g/mol
LogP0.35
Rot. Bonds4

About 3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 119258727) has the molecular formula C16H19FN2O6S and a molecular weight of 386.40 g/mol. Its IUPAC name is 3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID119258727
Molecular FormulaC16H19FN2O6S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Name3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1ccccc1S(=O)(=O)N1CCOCC1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C16H19FN2O6S/c17-16(15(21)22)5-6-18(11-16)14(20)12-3-1-2-4-13(12)26(23,24)19-7-9-25-10-8-19/h1-4H,5-11H2,(H,21,22)
InChIKeyGQRBYAQQJMPQQR-UHFFFAOYSA-N
XLogP0.35
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-morpholin-4-ylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402696
1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone
CID 119417300
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258529
1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259234
2-morpholin-4-ylsulfonylbenzohydrazide
CID 71258107
1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 167793126
3-fluoro-1-[2-(methoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119258547
3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120529797
2-amino-3-morpholin-4-ylsulfonylbenzoic acid
CID 155339937
2-morpholin-4-ylsulfonylphenol
CID 79020270
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 120805940
4-[[4-(2-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 55622621

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid (CID 119258727) is 3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid is O=C(c1ccccc1S(=O)(=O)N1CCOCC1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GQRBYAQQJMPQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O6S/c17-16(15(21)22)5-6-18(11-16)14(20)12-3-1-2-4-13(12)26(23,24)19-7-9-25-10-8-19/h1-4H,5-11H2,(H,21,22).
What are the key properties of 3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 386.40 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).