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

C22H23N3O7 — CID 124579969

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3)C2)c1
InChIInChI=1S/C22H23N3O7/c1-30-16-8-9-18(31-2)17(11-16)23-19(26)13-32-22(29)15-10-20(27)25(12-15)24-21(28)14-6-4-3-5-7-14/h3-9,11,15H,10,12-13H2,1-2H3,(H,23,26)(H,24,28)/t15-/m1/s1
InChIKeyLTOIEQHFWSMTJM-OAHLLOKOSA-N
MW441.44 g/mol
LogP1.38
Rot. Bonds8

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

[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579969) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
PubChem CID124579969
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3)C2)c1
InChIInChI=1S/C22H23N3O7/c1-30-16-8-9-18(31-2)17(11-16)23-19(26)13-32-22(29)15-10-20(27)25(12-15)24-21(28)14-6-4-3-5-7-14/h3-9,11,15H,10,12-13H2,1-2H3,(H,23,26)(H,24,28)/t15-/m1/s1
InChIKeyLTOIEQHFWSMTJM-OAHLLOKOSA-N
XLogP1.38
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166701
[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-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166626
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579296
[2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580661
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579897
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9166789
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579413
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410943
phenacyl 1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 4272230
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579100

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate (CID 124579969) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate is COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3)C2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LTOIEQHFWSMTJM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-30-16-8-9-18(31-2)17(11-16)23-19(26)13-32-22(29)15-10-20(27)25(12-15)24-21(28)14-6-4-3-5-7-14/h3-9,11,15H,10,12-13H2,1-2H3,(H,23,26)(H,24,28)/t15-/m1/s1.
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate has a molecular weight of 441.44 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).