[2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C22H22ClN3O7 — CID 124580369

About [2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124580369) has the molecular formula C22H22ClN3O7 and a molecular weight of 475.89 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 124580369
• Molecular Formula: C22H22ClN3O7
• Molecular Weight: 475.89 g/mol
• Exact Mass: 475.11
• IUPAC Name: [2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• SMILES: COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3)CC2=O)cc1OC
• InChI: InChI=1S/C22H22ClN3O7/c1-31-17-7-6-13(8-18(17)32-2)21(29)25-26-11-14(9-20(26)28)22(30)33-12-19(27)24-16-5-3-4-15(23)10-16/h3-8,10,14H,9,11-12H2,1-2H3,(H,24,27)(H,25,29)/t14-/m1/s1
• InChIKey: PYRKWJYDFNTJFP-CQSZACIVSA-N
• XLogP: 2.03
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.89
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 124580369) is [2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3)CC2=O)cc1OC.

What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is PYRKWJYDFNTJFP-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22ClN3O7/c1-31-17-7-6-13(8-18(17)32-2)21(29)25-26-11-14(9-20(26)28)22(30)33-12-19(27)24-16-5-3-4-15(23)10-16/h3-8,10,14H,9,11-12H2,1-2H3,(H,24,27)(H,25,29)/t14-/m1/s1.

What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

[2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 475.89 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124580369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).