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

C22H23N3O6 — CID 124578842

IUPAC[2-(3-methylanilino)-2-oxoethyl] (3S)-1-[(2-methoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc(C)c2)CC1=O
InChIInChI=1S/C22H23N3O6/c1-14-6-5-7-16(10-14)23-19(26)13-31-22(29)15-11-20(27)25(12-15)24-21(28)17-8-3-4-9-18(17)30-2/h3-10,15H,11-13H2,1-2H3,(H,23,26)(H,24,28)/t15-/m0/s1
InChIKeyOIEXXWLMGGZKCS-HNNXBMFYSA-N
MW425.44 g/mol
LogP1.68
Rot. Bonds7

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

[2-(3-methylanilino)-2-oxoethyl] (3S)-1-[(2-methoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124578842) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] (3S)-1-[(2-methoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] (3S)-1-[(2-methoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
PubChem CID124578842
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] (3S)-1-[(2-methoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc(C)c2)CC1=O
InChIInChI=1S/C22H23N3O6/c1-14-6-5-7-16(10-14)23-19(26)13-31-22(29)15-11-20(27)25(12-15)24-21(28)17-8-3-4-9-18(17)30-2/h3-10,15H,11-13H2,1-2H3,(H,23,26)(H,24,28)/t15-/m0/s1
InChIKeyOIEXXWLMGGZKCS-HNNXBMFYSA-N
XLogP1.68
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580270
(2-anilino-2-oxoethyl) (3R)-1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 9168892
[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579905
[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166626
[2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580369
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166701
[2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171387
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579886
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579545
[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166677
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 41110890
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579413

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (3S)-1-[(2-methoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (3S)-1-[(2-methoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 124578842) is [2-(3-methylanilino)-2-oxoethyl] (3S)-1-[(2-methoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] (3S)-1-[(2-methoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] (3S)-1-[(2-methoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc(C)c2)CC1=O.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] (3S)-1-[(2-methoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OIEXXWLMGGZKCS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-14-6-5-7-16(10-14)23-19(26)13-31-22(29)15-11-20(27)25(12-15)24-21(28)17-8-3-4-9-18(17)30-2/h3-10,15H,11-13H2,1-2H3,(H,23,26)(H,24,28)/t15-/m0/s1.
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] (3S)-1-[(2-methoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
[2-(3-methylanilino)-2-oxoethyl] (3S)-1-[(2-methoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] (3S)-1-[(2-methoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124578842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).