ethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate

C21H26N2O3 — CID 5308451

IUPACethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCCC2)c1C
InChIInChI=1S/C21H26N2O3/c1-4-26-21(25)19-15(2)20(17-10-6-5-7-11-17)23(16(19)3)14-18(24)22-12-8-9-13-22/h5-7,10-11H,4,8-9,12-14H2,1-3H3
InChIKeyGTCIGCQSJBPDHO-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.57
Rot. Bonds5

About ethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate

ethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate (PubChem CID 5308451) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate
PubChem CID5308451
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nameethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCCC2)c1C
InChIInChI=1S/C21H26N2O3/c1-4-26-21(25)19-15(2)20(17-10-6-5-7-11-17)23(16(19)3)14-18(24)22-12-8-9-13-22/h5-7,10-11H,4,8-9,12-14H2,1-3H3
InChIKeyGTCIGCQSJBPDHO-UHFFFAOYSA-N
XLogP3.57
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate (CID 5308451) is ethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCCC2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate?
The InChIKey is GTCIGCQSJBPDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-26-21(25)19-15(2)20(17-10-6-5-7-11-17)23(16(19)3)14-18(24)22-12-8-9-13-22/h5-7,10-11H,4,8-9,12-14H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate?
ethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 5308451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).