4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid

C11H19NO3S — CID 59752142

IUPAC4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid
SMILESCC1CCC(=O)N1CCSCCCC(=O)O
InChIInChI=1S/C11H19NO3S/c1-9-4-5-10(13)12(9)6-8-16-7-2-3-11(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKeyGURHZMIMKAOJPR-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.60
Rot. Bonds7

About 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid

4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid (PubChem CID 59752142) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid
PubChem CID59752142
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid
SMILESCC1CCC(=O)N1CCSCCCC(=O)O
InChIInChI=1S/C11H19NO3S/c1-9-4-5-10(13)12(9)6-8-16-7-2-3-11(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKeyGURHZMIMKAOJPR-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid (CID 59752142) is 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid is CC1CCC(=O)N1CCSCCCC(=O)O.
What is the InChIKey of 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid?
The InChIKey is GURHZMIMKAOJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-9-4-5-10(13)12(9)6-8-16-7-2-3-11(14)15/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid?
4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid has a molecular weight of 245.34 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 59752142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).