(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide

C21H20ClN3O5 — CID 31905210

About (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 31905210) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 31905210
• Molecular Formula: C21H20ClN3O5
• Molecular Weight: 429.86 g/mol
• Exact Mass: 429.11
• IUPAC Name: (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1c(Cl)cccc1NC(=O)CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C21H20ClN3O5/c1-12-15(22)3-2-4-16(12)24-19(26)9-23-21(28)13-7-20(27)25(10-13)14-5-6-17-18(8-14)30-11-29-17/h2-6,8,13H,7,9-11H2,1H3,(H,23,28)(H,24,26)/t13-/m1/s1
• InChIKey: NSKGDPZAKDWABL-CYBMUJFWSA-N
• XLogP: 2.48
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.86
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide (CID 31905210) is (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide is Cc1c(Cl)cccc1NC(=O)CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1.

What is the InChIKey of (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is NSKGDPZAKDWABL-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20ClN3O5/c1-12-15(22)3-2-4-16(12)24-19(26)9-23-21(28)13-7-20(27)25(10-13)14-5-6-17-18(8-14)30-11-29-17/h2-6,8,13H,7,9-11H2,1H3,(H,23,28)(H,24,26)/t13-/m1/s1.

What are the key properties of (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?

(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 429.86 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 31905210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).