methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate

C13H15NO3S — CID 168670030

IUPACmethyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CS)CC2=O)cc1
InChIInChI=1S/C13H15NO3S/c1-17-13(16)10-2-4-11(5-3-10)14-7-9(8-18)6-12(14)15/h2-5,9,18H,6-8H2,1H3
InChIKeyDXAYOWSPSRNILI-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.76
Rot. Bonds3

About methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate

methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate (PubChem CID 168670030) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
PubChem CID168670030
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Namemethyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CS)CC2=O)cc1
InChIInChI=1S/C13H15NO3S/c1-17-13(16)10-2-4-11(5-3-10)14-7-9(8-18)6-12(14)15/h2-5,9,18H,6-8H2,1H3
InChIKeyDXAYOWSPSRNILI-UHFFFAOYSA-N
XLogP1.76
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670042
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
methyl 4-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 11724977
methyl 4-[[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 10407483
methyl 4-(5-hydroxy-2-oxopiperidin-1-yl)benzoate
CID 117013948
methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
CID 82041731
methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168670063
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670454

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate (CID 168670030) is methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2CC(CS)CC2=O)cc1.
What is the InChIKey of methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
The InChIKey is DXAYOWSPSRNILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-17-13(16)10-2-4-11(5-3-10)14-7-9(8-18)6-12(14)15/h2-5,9,18H,6-8H2,1H3.
What are the key properties of methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate has a molecular weight of 265.33 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 168670030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).