5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid

C13H15NO3S — CID 144786464

IUPAC5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(S)cc1)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H15NO3S/c1-8(9-2-4-11(18)5-3-9)14-7-10(13(16)17)6-12(14)15/h2-5,8,10,18H,6-7H2,1H3,(H,16,17)
InChIKeyBXAQUPRMSPZOOU-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.97
Rot. Bonds3

About 5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid

5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 144786464) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID144786464
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(S)cc1)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H15NO3S/c1-8(9-2-4-11(18)5-3-9)14-7-10(13(16)17)6-12(14)15/h2-5,8,10,18H,6-7H2,1H3,(H,16,17)
InChIKeyBXAQUPRMSPZOOU-UHFFFAOYSA-N
XLogP1.97
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.97
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

1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179
1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82123538
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447
1-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82124051
4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 124690839
(4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 10263949
(4R)-1-[(1R)-1-phenylethyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7031821
1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535383
(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid
CID 735290
tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 130348391
(3R)-N-(4-acetamidophenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004802
trans-(1S,2S)-2-[[(3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 124858174

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 144786464) is 5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid is CC(c1ccc(S)cc1)N1CC(C(=O)O)CC1=O.
What is the InChIKey of 5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BXAQUPRMSPZOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-8(9-2-4-11(18)5-3-9)14-7-10(13(16)17)6-12(14)15/h2-5,8,10,18H,6-7H2,1H3,(H,16,17).
What are the key properties of 5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 144786464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).