ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate

C13H14BrNO3S — CID 168708231

IUPACethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CC(S)CC2=O)c(Br)c1
InChIInChI=1S/C13H14BrNO3S/c1-2-18-13(17)8-3-4-11(10(14)5-8)15-7-9(19)6-12(15)16/h3-5,9,19H,2,6-7H2,1H3
InChIKeyPHJPTWHFQFFIND-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.66
Rot. Bonds3

About ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate

ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate (PubChem CID 168708231) has the molecular formula C13H14BrNO3S and a molecular weight of 344.23 g/mol. Its IUPAC name is ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
PubChem CID168708231
Molecular FormulaC13H14BrNO3S
Molecular Weight344.23 g/mol
Exact Mass342.99
IUPAC Nameethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CC(S)CC2=O)c(Br)c1
InChIInChI=1S/C13H14BrNO3S/c1-2-18-13(17)8-3-4-11(10(14)5-8)15-7-9(19)6-12(15)16/h3-5,9,19H,2,6-7H2,1H3
InChIKeyPHJPTWHFQFFIND-UHFFFAOYSA-N
XLogP2.66
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.66
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 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708420
1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828
ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873676
methyl 3-fluoro-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708423
ethyl 1-(5-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874034
ethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate
CID 135076188
ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
CID 168708254
ethyl (3R)-1-(2-chloro-5-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076078
ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076061
ethyl 1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873677
ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669823
ethyl 4-(methylamino)-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669830

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate (CID 168708231) is ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate is CCOC(=O)c1ccc(N2CC(S)CC2=O)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate?
The InChIKey is PHJPTWHFQFFIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3S/c1-2-18-13(17)8-3-4-11(10(14)5-8)15-7-9(19)6-12(15)16/h3-5,9,19H,2,6-7H2,1H3.
What are the key properties of ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate?
ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate has a molecular weight of 344.23 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168708231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).