ethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate

C12H14BrNO3S — CID 107355624

IUPACethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)CC1(C)c1cc(Br)cs1
InChIInChI=1S/C12H14BrNO3S/c1-3-17-11(16)10-12(2,5-9(15)14-10)8-4-7(13)6-18-8/h4,6,10H,3,5H2,1-2H3,(H,14,15)
InChIKeyDNNXQSHTRHBSPF-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.22
Rot. Bonds3

About ethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate

ethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 107355624) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is ethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID107355624
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Nameethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)CC1(C)c1cc(Br)cs1
InChIInChI=1S/C12H14BrNO3S/c1-3-17-11(16)10-12(2,5-9(15)14-10)8-4-7(13)6-18-8/h4,6,10H,3,5H2,1-2H3,(H,14,15)
InChIKeyDNNXQSHTRHBSPF-UHFFFAOYSA-N
XLogP2.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate (CID 107355624) is ethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate is CCOC(=O)C1NC(=O)CC1(C)c1cc(Br)cs1.
What is the InChIKey of ethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is DNNXQSHTRHBSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-3-17-11(16)10-12(2,5-9(15)14-10)8-4-7(13)6-18-8/h4,6,10H,3,5H2,1-2H3,(H,14,15).
What are the key properties of ethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate?
ethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 332.22 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromothiophen-2-yl)-3-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 107355624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).