1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid

C12H20N2O5S — CID 63148819

IUPAC1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(CC(=O)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H20N2O5S/c1-12(11(16)17)3-4-14(8-12)6-10(15)13-9-2-5-20(18,19)7-9/h9H,2-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyVXLDVLWWJGVVOK-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.91
Rot. Bonds4

About 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63148819) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63148819
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(CC(=O)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H20N2O5S/c1-12(11(16)17)3-4-14(8-12)6-10(15)13-9-2-5-20(18,19)7-9/h9H,2-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyVXLDVLWWJGVVOK-UHFFFAOYSA-N
XLogP-0.91
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid (CID 63148819) is 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(CC(=O)NC2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VXLDVLWWJGVVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-12(11(16)17)3-4-14(8-12)6-10(15)13-9-2-5-20(18,19)7-9/h9H,2-8H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of -0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).