1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid

C13H20N2O5S — CID 106978485

IUPAC1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C13H20N2O5S/c1-2-5-13(11(16)17)6-3-7-15(13)12(18)14-10-4-8-21(19,20)9-10/h4,8,10H,2-3,5-7,9H2,1H3,(H,14,18)(H,16,17)
InChIKeyWHSQLLBAHQCIMY-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.73
Rot. Bonds4

About 1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid

1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106978485) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106978485
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C13H20N2O5S/c1-2-5-13(11(16)17)6-3-7-15(13)12(18)14-10-4-8-21(19,20)9-10/h4,8,10H,2-3,5-7,9H2,1H3,(H,14,18)(H,16,17)
InChIKeyWHSQLLBAHQCIMY-UHFFFAOYSA-N
XLogP0.73
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclohexylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977361
1-[(1-methylcyclobutyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978579
1-[(4-methyloxan-4-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978587
1-[(3,3-dimethylcyclopentyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978629
1-[(2-methoxycyclopentyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978385
1-(4-methylhexan-2-ylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978479
1-[(5-amino-5-oxopentyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106238959
1-(3,4-dihydroxypyrrolidine-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978648
1-(3-aminobutanoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106976097
1-(4-methylpentan-2-ylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978225
1-(5-methylhexan-2-ylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978436
1-(2-methylsulfonylacetyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977296

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid (CID 106978485) is 1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is WHSQLLBAHQCIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-2-5-13(11(16)17)6-3-7-15(13)12(18)14-10-4-8-21(19,20)9-10/h4,8,10H,2-3,5-7,9H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106978485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).