1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid

C13H22N2O5S — CID 63147573

IUPAC1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22N2O5S/c1-2-13(11(16)17)4-5-15(9-13)12(18)14-7-10-3-6-21(19,20)8-10/h10H,2-9H2,1H3,(H,14,18)(H,16,17)
InChIKeyIWCVVVAUAGEFCT-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.32
Rot. Bonds4

About 1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63147573) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63147573
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22N2O5S/c1-2-13(11(16)17)4-5-15(9-13)12(18)14-7-10-3-6-21(19,20)8-10/h10H,2-9H2,1H3,(H,14,18)(H,16,17)
InChIKeyIWCVVVAUAGEFCT-UHFFFAOYSA-N
XLogP0.32
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-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

Related Compounds

1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63923768
3-ethyl-1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79359494
1-(cyclobutylmethylcarbamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63149610
3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147259
3-ethyl-1-(methylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145543
3-ethyl-1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63146127
3-ethyl-1-(oxan-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 63136471
4-ethyl-1-(thiolan-3-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 107297605
1-[[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451556
3-ethyl-1-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 79350941
1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid
CID 65064274
3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 79559362

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 63147573) is 1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NCC2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is IWCVVVAUAGEFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-2-13(11(16)17)4-5-15(9-13)12(18)14-7-10-3-6-21(19,20)8-10/h10H,2-9H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).