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

C22H24N2O5 — CID 1084181

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1
InChIInChI=1S/C22H24N2O5/c1-14-4-7-18(10-15(14)2)24-12-16(11-21(24)26)22(27)29-13-20(25)23-17-5-8-19(28-3)9-6-17/h4-10,16H,11-13H2,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyYNVILTTZTLYDJL-MRXNPFEDSA-N
MW396.44 g/mol
LogP2.85
Rot. Bonds6

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

[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 1084181) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID1084181
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1
InChIInChI=1S/C22H24N2O5/c1-14-4-7-18(10-15(14)2)24-12-16(11-21(24)26)22(27)29-13-20(25)23-17-5-8-19(28-3)9-6-17/h4-10,16H,11-13H2,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyYNVILTTZTLYDJL-MRXNPFEDSA-N
XLogP2.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263847
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084072
[2-(4-bromoanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 17261362
[2-(4-bromoanilino)-2-oxoethyl] (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124547652
(2-anilino-2-oxoethyl) 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 17258917
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3152277
[2-(3,4-dimethylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871344
[2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124579375
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9169802
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084202
[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126152620
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892211

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 1084181) is [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YNVILTTZTLYDJL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14-4-7-18(10-15(14)2)24-12-16(11-21(24)26)22(27)29-13-20(25)23-17-5-8-19(28-3)9-6-17/h4-10,16H,11-13H2,1-3H3,(H,23,25)/t16-/m1/s1.
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 1084181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).