[2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C22H24N2O5 — CID 9171387

IUPAC[2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cccc(C)c2)CC1=O
InChIInChI=1S/C22H24N2O5/c1-3-28-19-10-5-4-9-18(19)24-13-16(12-21(24)26)22(27)29-14-20(25)23-17-8-6-7-15(2)11-17/h4-11,16H,3,12-14H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyRGZUECHTCAKYAQ-INIZCTEOSA-N
MW396.44 g/mol
LogP2.93
Rot. Bonds7

About [2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9171387) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9171387
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cccc(C)c2)CC1=O
InChIInChI=1S/C22H24N2O5/c1-3-28-19-10-5-4-9-18(19)24-13-16(12-21(24)26)22(27)29-14-20(25)23-17-8-6-7-15(2)11-17/h4-11,16H,3,12-14H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyRGZUECHTCAKYAQ-INIZCTEOSA-N
XLogP2.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580525
[2-(2-ethoxyanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546244
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3164252
[2-(3-acetylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171068
[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9167503
(2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170862
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7799007
[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxylate
CID 32509787
[2-(4-ethoxyanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411502
[2-(3-fluoroanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908539
N-(3-chlorophenyl)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18886180
[2-(3-chloroanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41138532

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9171387) is [2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cccc(C)c2)CC1=O.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RGZUECHTCAKYAQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-28-19-10-5-4-9-18(19)24-13-16(12-21(24)26)22(27)29-14-20(25)23-17-8-6-7-15(2)11-17/h4-11,16H,3,12-14H2,1-2H3,(H,23,25)/t16-/m0/s1.
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9171387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).