4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid

C14H17NO3S — CID 168710489

IUPAC4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(N2CC(S)CC2=O)cc1
InChIInChI=1S/C14H17NO3S/c16-13-8-12(19)9-15(13)11-6-4-10(5-7-11)2-1-3-14(17)18/h4-7,12,19H,1-3,8-9H2,(H,17,18)
InChIKeyMNKZKUFPBMJBER-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.13
Rot. Bonds5

About 4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid

4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid (PubChem CID 168710489) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid
PubChem CID168710489
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(N2CC(S)CC2=O)cc1
InChIInChI=1S/C14H17NO3S/c16-13-8-12(19)9-15(13)11-6-4-10(5-7-11)2-1-3-14(17)18/h4-7,12,19H,1-3,8-9H2,(H,17,18)
InChIKeyMNKZKUFPBMJBER-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid
CID 168715999
3-[4-(4-carbamoyl-2-oxopyrrolidin-1-yl)phenyl]propanoic acid
CID 168698330
4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid
CID 86174212
1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709982
1-(4-phenylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709962
4-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]butanoic acid
CID 82514270
N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-4-phenylbutanamide
CID 7255054
N,N-dimethyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzamide
CID 168708331
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-phenylbutanamide
CID 7563275
1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708506
N-(2-hydroxyethyl)-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzamide
CID 168709975
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168710407

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid?
The IUPAC name of 4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid (CID 168710489) is 4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid is O=C(O)CCCc1ccc(N2CC(S)CC2=O)cc1.
What is the InChIKey of 4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid?
The InChIKey is MNKZKUFPBMJBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-13-8-12(19)9-15(13)11-6-4-10(5-7-11)2-1-3-14(17)18/h4-7,12,19H,1-3,8-9H2,(H,17,18).
What are the key properties of 4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid?
4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 168710489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).