ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C17H21NO5 — CID 50873676

IUPACethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CC(C(=O)OCC)CC2=O)c(C)c1
InChIInChI=1S/C17H21NO5/c1-4-22-16(20)12-6-7-14(11(3)8-12)18-10-13(9-15(18)19)17(21)23-5-2/h6-8,13H,4-5,9-10H2,1-3H3
InChIKeyLIJCYZWCSNMJHB-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.09
Rot. Bonds5

About ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate

ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 50873676) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID50873676
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CC(C(=O)OCC)CC2=O)c(C)c1
InChIInChI=1S/C17H21NO5/c1-4-22-16(20)12-6-7-14(11(3)8-12)18-10-13(9-15(18)19)17(21)23-5-2/h6-8,13H,4-5,9-10H2,1-3H3
InChIKeyLIJCYZWCSNMJHB-UHFFFAOYSA-N
XLogP2.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(5-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874034
ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680
ethyl 1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873677
ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076061
ethyl (3R)-1-(2-chloro-5-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076078
ethyl 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874023
[2-(3,4-dimethylphenyl)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004060
ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874002
ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075793
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
(3S)-1-(4-carboxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076055
4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid
CID 168696744

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 50873676) is ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)c1ccc(N2CC(C(=O)OCC)CC2=O)c(C)c1.
What is the InChIKey of ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LIJCYZWCSNMJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-4-22-16(20)12-6-7-14(11(3)8-12)18-10-13(9-15(18)19)17(21)23-5-2/h6-8,13H,4-5,9-10H2,1-3H3.
What are the key properties of ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 50873676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).