5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide

C19H23N3O4S — CID 142483222

About 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide

5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide (PubChem CID 142483222) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide
• PubChem CID: 142483222
• Molecular Formula: C19H23N3O4S
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.14
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide
• SMILES: CNC(=O)C1(SC(C)C=O)CC(C)(C#N)C(c2ccc3c(c2)OCO3)N1C
• InChI: InChI=1S/C19H23N3O4S/c1-12(8-23)27-19(17(24)21-3)9-18(2,10-20)16(22(19)4)13-5-6-14-15(7-13)26-11-25-14/h5-8,12,16H,9,11H2,1-4H3,(H,21,24)
• InChIKey: JWNDMBJNKJZCGU-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide (CID 142483222) is 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide is CNC(=O)C1(SC(C)C=O)CC(C)(C#N)C(c2ccc3c(c2)OCO3)N1C.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide?

The InChIKey is JWNDMBJNKJZCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-12(8-23)27-19(17(24)21-3)9-18(2,10-20)16(22(19)4)13-5-6-14-15(7-13)26-11-25-14/h5-8,12,16H,9,11H2,1-4H3,(H,21,24).

What are the key properties of 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide?

5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 142483222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).