[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate

C21H21N3O6 — CID 9166677

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C21H21N3O6/c1-29-17-9-7-16(8-10-17)22-18(25)13-30-21(28)15-11-19(26)24(12-15)23-20(27)14-5-3-2-4-6-14/h2-10,15H,11-13H2,1H3,(H,22,25)(H,23,27)/t15-/m0/s1
InChIKeyGYHNYXYAKGSBGH-HNNXBMFYSA-N
MW411.41 g/mol
LogP1.37
Rot. Bonds7

About [2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate

[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate (PubChem CID 9166677) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
PubChem CID9166677
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C21H21N3O6/c1-29-17-9-7-16(8-10-17)22-18(25)13-30-21(28)15-11-19(26)24(12-15)23-20(27)14-5-3-2-4-6-14/h2-10,15H,11-13H2,1H3,(H,22,25)(H,23,27)/t15-/m0/s1
InChIKeyGYHNYXYAKGSBGH-HNNXBMFYSA-N
XLogP1.37
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579969
[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166626
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166701
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 9166196
[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579905
(2-anilino-2-oxoethyl) (3R)-1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 9168892
phenacyl 1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 4272230
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579099
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579100
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084072
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579296
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 41110890

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate (CID 9166677) is [2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate is COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)C2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GYHNYXYAKGSBGH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-29-17-9-7-16(8-10-17)22-18(25)13-30-21(28)15-11-19(26)24(12-15)23-20(27)14-5-3-2-4-6-14/h2-10,15H,11-13H2,1H3,(H,22,25)(H,23,27)/t15-/m0/s1.
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9166677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).