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

C13H14FNO3S — CID 168670042

IUPACmethyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CS)CC2=O)cc1F
InChIInChI=1S/C13H14FNO3S/c1-18-13(17)10-3-2-9(5-11(10)14)15-6-8(7-19)4-12(15)16/h2-3,5,8,19H,4,6-7H2,1H3
InChIKeyUIGSBHIMDOIZAS-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.89
Rot. Bonds3

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

methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate (PubChem CID 168670042) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
PubChem CID168670042
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Namemethyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CS)CC2=O)cc1F
InChIInChI=1S/C13H14FNO3S/c1-18-13(17)10-3-2-9(5-11(10)14)15-6-8(7-19)4-12(15)16/h2-3,5,8,19H,4,6-7H2,1H3
InChIKeyUIGSBHIMDOIZAS-UHFFFAOYSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.89
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

methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030
1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669946
methyl 2-fluoro-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717283
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate
CID 168672954
methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708416
methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168670063
methyl 2-chloro-5-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662286
methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate
CID 168504006
methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670048
methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670076
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
CID 168666715

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate (CID 168670042) is methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2CC(CS)CC2=O)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
The InChIKey is UIGSBHIMDOIZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-18-13(17)10-3-2-9(5-11(10)14)15-6-8(7-19)4-12(15)16/h2-3,5,8,19H,4,6-7H2,1H3.
What are the key properties of methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate has a molecular weight of 283.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 168670042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).