[2-(4-methylphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C21H21NO5 — CID 3158574

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2CC(C(=O)OCC(=O)c3ccc(C)cc3)CC2=O)cc1
InChIInChI=1S/C21H21NO5/c1-14-3-5-15(6-4-14)19(23)13-27-21(25)16-11-20(24)22(12-16)17-7-9-18(26-2)10-8-17/h3-10,16H,11-13H2,1-2H3
InChIKeyTYJZQJLBENMGMO-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.78
Rot. Bonds6

About [2-(4-methylphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 3158574) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID3158574
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2CC(C(=O)OCC(=O)c3ccc(C)cc3)CC2=O)cc1
InChIInChI=1S/C21H21NO5/c1-14-3-5-15(6-4-14)19(23)13-27-21(25)16-11-20(24)22(12-16)17-7-9-18(26-2)10-8-17/h3-10,16H,11-13H2,1-2H3
InChIKeyTYJZQJLBENMGMO-UHFFFAOYSA-N
XLogP2.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 3158574) is [2-(4-methylphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(N2CC(C(=O)OCC(=O)c3ccc(C)cc3)CC2=O)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is TYJZQJLBENMGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-14-3-5-15(6-4-14)19(23)13-27-21(25)16-11-20(24)22(12-16)17-7-9-18(26-2)10-8-17/h3-10,16H,11-13H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3158574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).