1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid

C13H14N2O4S — CID 63720336

IUPAC1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C2=NS(=O)(=O)c3ccccc32)CC1C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-8-6-15(7-10(8)13(16)17)12-9-4-2-3-5-11(9)20(18,19)14-12/h2-5,8,10H,6-7H2,1H3,(H,16,17)
InChIKeyDVRQXKLTNGWGKB-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.79
Rot. Bonds1

About 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63720336) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63720336
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C2=NS(=O)(=O)c3ccccc32)CC1C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-8-6-15(7-10(8)13(16)17)12-9-4-2-3-5-11(9)20(18,19)14-12/h2-5,8,10H,6-7H2,1H3,(H,16,17)
InChIKeyDVRQXKLTNGWGKB-UHFFFAOYSA-N
XLogP0.79
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid (CID 63720336) is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C2=NS(=O)(=O)c3ccccc32)CC1C(=O)O.
What is the InChIKey of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DVRQXKLTNGWGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-8-6-15(7-10(8)13(16)17)12-9-4-2-3-5-11(9)20(18,19)14-12/h2-5,8,10H,6-7H2,1H3,(H,16,17).
What are the key properties of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid?
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).