[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate

C19H21NO4S — CID 47007738

IUPAC[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCC(=O)N2CCCC2c2cccs2)cc1
InChIInChI=1S/C19H21NO4S/c1-23-12-14-6-8-15(9-7-14)19(22)24-13-18(21)20-10-2-4-16(20)17-5-3-11-25-17/h3,5-9,11,16H,2,4,10,12-13H2,1H3
InChIKeyAFHORDDOQMYARR-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.41
Rot. Bonds6

About [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate (PubChem CID 47007738) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate
PubChem CID47007738
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCC(=O)N2CCCC2c2cccs2)cc1
InChIInChI=1S/C19H21NO4S/c1-23-12-14-6-8-15(9-7-14)19(22)24-13-18(21)20-10-2-4-16(20)17-5-3-11-25-17/h3,5-9,11,16H,2,4,10,12-13H2,1H3
InChIKeyAFHORDDOQMYARR-UHFFFAOYSA-N
XLogP3.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-dimethoxy-4-methylbenzoate
CID 55371431
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate
CID 55371170
[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl] 2-(4-methoxyphenyl)acetate
CID 31939256
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate
CID 55371209
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
2-(2-aminophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 61027407
2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120984461
methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate
CID 46548091
ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate
CID 92500022
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate (CID 47007738) is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate is COCc1ccc(C(=O)OCC(=O)N2CCCC2c2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate?
The InChIKey is AFHORDDOQMYARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-23-12-14-6-8-15(9-7-14)19(22)24-13-18(21)20-10-2-4-16(20)17-5-3-11-25-17/h3,5-9,11,16H,2,4,10,12-13H2,1H3.
What are the key properties of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate?
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate has a molecular weight of 359.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate is sourced from PubChem (CID 47007738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).