(3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C20H19ClN2O5 — CID 42581384

About (3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42581384) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 42581384
• Molecular Formula: C20H19ClN2O5
• Molecular Weight: 402.83 g/mol
• Exact Mass: 402.10
• IUPAC Name: (3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
• SMILES: COc1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1Cl
• InChI: InChI=1S/C20H19ClN2O5/c1-26-16-5-3-14(10-15(16)21)23-11-12(8-19(23)24)20(25)22-13-2-4-17-18(9-13)28-7-6-27-17/h2-5,9-10,12H,6-8,11H2,1H3,(H,22,25)/t12-/m0/s1
• InChIKey: SCUKNKWFTZLERE-LBPRGKRZSA-N
• XLogP: 3.11
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.83
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 42581384) is (3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1Cl.

What is the InChIKey of (3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is SCUKNKWFTZLERE-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-26-16-5-3-14(10-15(16)21)23-11-12(8-19(23)24)20(25)22-13-2-4-17-18(9-13)28-7-6-27-17/h2-5,9-10,12H,6-8,11H2,1H3,(H,22,25)/t12-/m0/s1.

What are the key properties of (3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

(3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 402.83 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42581384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).