methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate

C13H14ClNO3S — CID 168670076

IUPACmethyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(Cl)c1N1CC(CS)CC1=O
InChIInChI=1S/C13H14ClNO3S/c1-18-13(17)9-3-2-4-10(14)12(9)15-6-8(7-19)5-11(15)16/h2-4,8,19H,5-7H2,1H3
InChIKeyYVFFAEKTTPLIRF-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.41
Rot. Bonds3

About methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate

methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate (PubChem CID 168670076) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
PubChem CID168670076
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Namemethyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(Cl)c1N1CC(CS)CC1=O
InChIInChI=1S/C13H14ClNO3S/c1-18-13(17)9-3-2-4-10(14)12(9)15-6-8(7-19)5-11(15)16/h2-4,8,19H,5-7H2,1H3
InChIKeyYVFFAEKTTPLIRF-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693366
methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684395
methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670048
methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168670063
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate
CID 168659522
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030
methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670042
3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid
CID 168688895
1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507585
1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669679
methyl 2-chloro-5-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662286

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate (CID 168670076) is methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate is COC(=O)c1cccc(Cl)c1N1CC(CS)CC1=O.
What is the InChIKey of methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
The InChIKey is YVFFAEKTTPLIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-18-13(17)9-3-2-4-10(14)12(9)15-6-8(7-19)5-11(15)16/h2-4,8,19H,5-7H2,1H3.
What are the key properties of methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate has a molecular weight of 299.78 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 168670076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).