(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

C27H24ClN3O6 — CID 126163592

About (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126163592) has the molecular formula C27H24ClN3O6 and a molecular weight of 521.96 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 126163592
• Molecular Formula: C27H24ClN3O6
• Molecular Weight: 521.96 g/mol
• Exact Mass: 521.14
• IUPAC Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1ccccc1Cl
• InChI: InChI=1S/C27H24ClN3O6/c28-21-3-1-2-4-22(21)30-25(32)15-35-20-8-6-19(7-9-20)31-14-18(12-26(31)33)27(34)29-13-17-5-10-23-24(11-17)37-16-36-23/h1-11,18H,12-16H2,(H,29,34)(H,30,32)/t18-/m1/s1
• InChIKey: IJULIGMSUYLDLE-GOSISDBHSA-N
• XLogP: 3.76
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.96
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 126163592) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1ccccc1Cl.

What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is IJULIGMSUYLDLE-GOSISDBHSA-N. The full InChI is InChI=1S/C27H24ClN3O6/c28-21-3-1-2-4-22(21)30-25(32)15-35-20-8-6-19(7-9-20)31-14-18(12-26(31)33)27(34)29-13-17-5-10-23-24(11-17)37-16-36-23/h1-11,18H,12-16H2,(H,29,34)(H,30,32)/t18-/m1/s1.

What are the key properties of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 521.96 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126163592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).