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

C14H18ClNO3S — CID 168507167

IUPACethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2CC(CCl)CC2=O)sc(C)c1C
InChIInChI=1S/C14H18ClNO3S/c1-4-19-14(18)12-8(2)9(3)20-13(12)16-7-10(6-15)5-11(16)17/h10H,4-7H2,1-3H3
InChIKeyJIEXQSCUXIUACU-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.13
Rot. Bonds4

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

ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 168507167) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate
PubChem CID168507167
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Nameethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2CC(CCl)CC2=O)sc(C)c1C
InChIInChI=1S/C14H18ClNO3S/c1-4-19-14(18)12-8(2)9(3)20-13(12)16-7-10(6-15)5-11(16)17/h10H,4-7H2,1-3H3
InChIKeyJIEXQSCUXIUACU-UHFFFAOYSA-N
XLogP3.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.13
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 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-dimethylthiophene-3-carboxylate
CID 168699288
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
CID 168507166
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 168507161
ethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate
CID 168507145
ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168669843
methyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
CID 168662189
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 168507386
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile
CID 168507918
ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168672878
ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168669845
ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 168659314
ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate
CID 71006183

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate (CID 168507167) is ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(N2CC(CCl)CC2=O)sc(C)c1C.
What is the InChIKey of ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is JIEXQSCUXIUACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-4-19-14(18)12-8(2)9(3)20-13(12)16-7-10(6-15)5-11(16)17/h10H,4-7H2,1-3H3.
What are the key properties of ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 315.82 g/mol, XLogP of 3.13, 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]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 168507167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).