3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid

C13H13ClFNO5S — CID 168713336

IUPAC3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C13H13ClFNO5S/c14-9-3-1-8(2-4-9)5-11(13(18)19)16-7-10(6-12(16)17)22(15,20)21/h1-4,10-11H,5-7H2,(H,18,19)
InChIKeyFAQPKQWHDKGLLO-UHFFFAOYSA-N
MW349.77 g/mol
LogP1.24
Rot. Bonds5

About 3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid

3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid (PubChem CID 168713336) has the molecular formula C13H13ClFNO5S and a molecular weight of 349.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
PubChem CID168713336
Molecular FormulaC13H13ClFNO5S
Molecular Weight349.77 g/mol
Exact Mass349.02
IUPAC Name3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C13H13ClFNO5S/c14-9-3-1-8(2-4-9)5-11(13(18)19)16-7-10(6-12(16)17)22(15,20)21/h1-4,10-11H,5-7H2,(H,18,19)
InChIKeyFAQPKQWHDKGLLO-UHFFFAOYSA-N
XLogP1.24
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674932
3-(4-chlorophenyl)-2-(4-hydroxy-2-oxopyrrolidin-1-yl)propanoic acid
CID 168701665
(2S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 168698995
(2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168713423
2-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168713285
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxybutanoic acid
CID 168713395
(2S)-3-(4-chlorophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168500176
3-(4-chlorophenyl)-3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168713303
(2S)-3-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
CID 168716607
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxy-5-oxopentanoic acid
CID 168713239
3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674933
(2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168675004

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid (CID 168713336) is 3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid is O=C(O)C(Cc1ccc(Cl)cc1)N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid?
The InChIKey is FAQPKQWHDKGLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO5S/c14-9-3-1-8(2-4-9)5-11(13(18)19)16-7-10(6-12(16)17)22(15,20)21/h1-4,10-11H,5-7H2,(H,18,19).
What are the key properties of 3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid?
3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid has a molecular weight of 349.77 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 168713336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).