[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate

C25H30N2O5 — CID 126176595

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(C)cccc3CC)CC2=O)cc1
InChIInChI=1S/C25H30N2O5/c1-4-13-31-21-11-9-20(10-12-21)27-15-19(14-23(27)29)25(30)32-16-22(28)26-24-17(3)7-6-8-18(24)5-2/h6-12,19H,4-5,13-16H2,1-3H3,(H,26,28)/t19-/m1/s1
InChIKeyVFGBEHNRCZFDKU-LJQANCHMSA-N
MW438.52 g/mol
LogP3.88
Rot. Bonds9

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 126176595) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID126176595
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(C)cccc3CC)CC2=O)cc1
InChIInChI=1S/C25H30N2O5/c1-4-13-31-21-11-9-20(10-12-21)27-15-19(14-23(27)29)25(30)32-16-22(28)26-24-17(3)7-6-8-18(24)5-2/h6-12,19H,4-5,13-16H2,1-3H3,(H,26,28)/t19-/m1/s1
InChIKeyVFGBEHNRCZFDKU-LJQANCHMSA-N
XLogP3.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1079943
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 23903600
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 3152279
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7323644
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 124580178
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871546
(3R)-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 126129408
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7282863
[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830381
[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411463
(3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126130551
(3R)-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 26365345

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate (CID 126176595) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate is CCCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(C)cccc3CC)CC2=O)cc1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is VFGBEHNRCZFDKU-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-4-13-31-21-11-9-20(10-12-21)27-15-19(14-23(27)29)25(30)32-16-22(28)26-24-17(3)7-6-8-18(24)5-2/h6-12,19H,4-5,13-16H2,1-3H3,(H,26,28)/t19-/m1/s1.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 126176595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).