2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid

C12H19NO4S — CID 171654238

IUPAC2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid
SMILESCCCN1C(=O)CC(SCC(CC)C(=O)O)C1=O
InChIInChI=1S/C12H19NO4S/c1-3-5-13-10(14)6-9(11(13)15)18-7-8(4-2)12(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyOFUIHLSLTYTVAX-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.37
Rot. Bonds7

About 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid

2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid (PubChem CID 171654238) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid.

Molecular Properties

Compound Name2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid
PubChem CID171654238
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid
SMILESCCCN1C(=O)CC(SCC(CC)C(=O)O)C1=O
InChIInChI=1S/C12H19NO4S/c1-3-5-13-10(14)6-9(11(13)15)18-7-8(4-2)12(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyOFUIHLSLTYTVAX-UHFFFAOYSA-N
XLogP1.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid?
The IUPAC name of 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid (CID 171654238) is 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid.
What is the SMILES notation for 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid?
The canonical SMILES for 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid is CCCN1C(=O)CC(SCC(CC)C(=O)O)C1=O.
What is the InChIKey of 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid?
The InChIKey is OFUIHLSLTYTVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-3-5-13-10(14)6-9(11(13)15)18-7-8(4-2)12(16)17/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid?
2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid has a molecular weight of 273.35 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid is sourced from PubChem (CID 171654238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).