3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid

C9H15NO3S — CID 168707686

IUPAC3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
SMILESCCC(CC(=O)O)N1CC(S)CC1=O
InChIInChI=1S/C9H15NO3S/c1-2-6(3-9(12)13)10-5-7(14)4-8(10)11/h6-7,14H,2-5H2,1H3,(H,12,13)
InChIKeyXCULPDVFDUKGFW-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.77
Rot. Bonds4

About 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid

3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid (PubChem CID 168707686) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
PubChem CID168707686
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
SMILESCCC(CC(=O)O)N1CC(S)CC1=O
InChIInChI=1S/C9H15NO3S/c1-2-6(3-9(12)13)10-5-7(14)4-8(10)11/h6-7,14H,2-5H2,1H3,(H,12,13)
InChIKeyXCULPDVFDUKGFW-UHFFFAOYSA-N
XLogP0.77
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.77
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-pentan-3-yl-4-sulfanylpyrrolidin-2-one
CID 168708150
1-(1-carboxybutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690197
3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
CID 168661652
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168695710
1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168709223
(2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707525
1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one
CID 168707526
tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate
CID 168707725
1-[(2S)-1-hydroxybutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690219
1-hexan-2-yl-4-sulfanylpyrrolidin-2-one
CID 168707704
2-[methyl-(5-oxo-1-pentan-3-ylpyrrolidine-3-carbonyl)amino]acetic acid
CID 119346721
1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168707836

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid?
The IUPAC name of 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid (CID 168707686) is 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid.
What is the SMILES notation for 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid?
The canonical SMILES for 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid is CCC(CC(=O)O)N1CC(S)CC1=O.
What is the InChIKey of 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid?
The InChIKey is XCULPDVFDUKGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-2-6(3-9(12)13)10-5-7(14)4-8(10)11/h6-7,14H,2-5H2,1H3,(H,12,13).
What are the key properties of 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid?
3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid has a molecular weight of 217.29 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid is sourced from PubChem (CID 168707686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).