[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate

C25H28N2O6 — CID 41110904

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
SMILESCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)cc1
InChIInChI=1S/C25H28N2O6/c1-4-12-32-24(30)18-8-10-20(11-9-18)27-14-19(13-23(27)29)25(31)33-15-22(28)26-21-7-5-6-16(2)17(21)3/h5-11,19H,4,12-15H2,1-3H3,(H,26,28)/t19-/m0/s1
InChIKeyWURMMYMKYLWQOZ-IBGZPJMESA-N
MW452.51 g/mol
LogP3.41
Rot. Bonds8

About [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate

[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate (PubChem CID 41110904) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
PubChem CID41110904
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
SMILESCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)cc1
InChIInChI=1S/C25H28N2O6/c1-4-12-32-24(30)18-8-10-20(11-9-18)27-14-19(13-23(27)29)25(31)33-15-22(28)26-21-7-5-6-16(2)17(21)3/h5-11,19H,4,12-15H2,1-3H3,(H,26,28)/t19-/m0/s1
InChIKeyWURMMYMKYLWQOZ-IBGZPJMESA-N
XLogP3.41
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 124580178
[2-(4-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 124579689
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171760
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579076
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871546
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110841
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3431558
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498067
[2-(4-chlorophenyl)-2-oxoethyl] 5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 3325491
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 126176595
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579337
[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498076

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate (CID 41110904) is [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate is CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)cc1.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is WURMMYMKYLWQOZ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N2O6/c1-4-12-32-24(30)18-8-10-20(11-9-18)27-14-19(13-23(27)29)25(31)33-15-22(28)26-21-7-5-6-16(2)17(21)3/h5-11,19H,4,12-15H2,1-3H3,(H,26,28)/t19-/m0/s1.
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate?
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 41110904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).