ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate

C13H16ClNO3S — CID 168507166

IUPACethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1N1CC(CCl)CC1=O
InChIInChI=1S/C13H16ClNO3S/c1-3-18-13(17)10-4-8(2)19-12(10)15-7-9(6-14)5-11(15)16/h4,9H,3,5-7H2,1-2H3
InChIKeyWKFURLLJPKFTFB-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.82
Rot. Bonds4

About ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate

ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate (PubChem CID 168507166) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
PubChem CID168507166
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Nameethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1N1CC(CCl)CC1=O
InChIInChI=1S/C13H16ClNO3S/c1-3-18-13(17)10-4-8(2)19-12(10)15-7-9(6-14)5-11(15)16/h4,9H,3,5-7H2,1-2H3
InChIKeyWKFURLLJPKFTFB-UHFFFAOYSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168669843
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 168507167
ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168672878
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 168507161
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile
CID 168507918
ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168669845
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 168507386
ethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate
CID 168507145
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168659364
methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate
CID 168501277
ethyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-dimethylthiophene-3-carboxylate
CID 168699288
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid
CID 168507786

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate (CID 168507166) is ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1N1CC(CCl)CC1=O.
What is the InChIKey of ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate?
The InChIKey is WKFURLLJPKFTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-3-18-13(17)10-4-8(2)19-12(10)15-7-9(6-14)5-11(15)16/h4,9H,3,5-7H2,1-2H3.
What are the key properties of ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate?
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate has a molecular weight of 301.80 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 168507166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).