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

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

5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide;ethane (PubChem CID 142483248) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide;ethane.

Molecular Properties

Compound Name	5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide;ethane
PubChem CID	142483248
Molecular Formula	C20H27N3O4S
Molecular Weight	405.52 g/mol
Exact Mass	405.17
IUPAC Name	5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide;ethane
SMILES	CC.CNC(=O)C1(SC(C)C=O)CC(C#N)C(c2ccc3c(c2)OCO3)N1C
InChI	InChI=1S/C18H21N3O4S.C2H6/c1-11(9-22)26-18(17(23)20-2)7-13(8-19)16(21(18)3)12-4-5-14-15(6-12)25-10-24-14;1-2/h4-6,9,11,13,16H,7,10H2,1-3H3,(H,20,23);1-2H3
InChIKey	RHFFINWPLOAHET-UHFFFAOYSA-N
XLogP	2.72
TPSA	91.66 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide;ethane (CID 142483248) is 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide;ethane.

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

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

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

The InChIKey is RHFFINWPLOAHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S.C2H6/c1-11(9-22)26-18(17(23)20-2)7-13(8-19)16(21(18)3)12-4-5-14-15(6-12)25-10-24-14;1-2/h4-6,9,11,13,16H,7,10H2,1-3H3,(H,20,23);1-2H3.

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

5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide;ethane has a molecular weight of 405.52 g/mol, XLogP of 2.72, 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-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 142483248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).