[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C23H26N2O6 — CID 1410943

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3C)C2)c1
InChIInChI=1S/C23H26N2O6/c1-14-5-7-19(15(2)9-14)25-12-16(10-22(25)27)23(28)31-13-21(26)24-18-11-17(29-3)6-8-20(18)30-4/h5-9,11,16H,10,12-13H2,1-4H3,(H,24,26)/t16-/m1/s1
InChIKeyQCKDSAROWPDEBU-MRXNPFEDSA-N
MW426.47 g/mol
LogP2.86
Rot. Bonds7

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 1410943) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID1410943
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3C)C2)c1
InChIInChI=1S/C23H26N2O6/c1-14-5-7-19(15(2)9-14)25-12-16(10-22(25)27)23(28)31-13-21(26)24-18-11-17(29-3)6-8-20(18)30-4/h5-9,11,16H,10,12-13H2,1-4H3,(H,24,26)/t16-/m1/s1
InChIKeyQCKDSAROWPDEBU-MRXNPFEDSA-N
XLogP2.86
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170517
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9166789
[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579956
[2-(4-ethylanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170741
[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126133656
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579936
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580333
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4858273
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634551
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634552
ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680
[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 38248101

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 1410943) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3C)C2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QCKDSAROWPDEBU-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-14-5-7-19(15(2)9-14)25-12-16(10-22(25)27)23(28)31-13-21(26)24-18-11-17(29-3)6-8-20(18)30-4/h5-9,11,16H,10,12-13H2,1-4H3,(H,24,26)/t16-/m1/s1.
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 1410943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).