2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid

C10H15NO5S — CID 64604393

IUPAC2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C10H15NO5S/c12-9(13)3-7-4-11(5-7)10(14)8-1-2-17(15,16)6-8/h7-8H,1-6H2,(H,12,13)
InChIKeyXVGNTYMQBILSRY-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.65
Rot. Bonds3

About 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid

2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid (PubChem CID 64604393) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid
PubChem CID64604393
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C10H15NO5S/c12-9(13)3-7-4-11(5-7)10(14)8-1-2-17(15,16)6-8/h7-8H,1-6H2,(H,12,13)
InChIKeyXVGNTYMQBILSRY-UHFFFAOYSA-N
XLogP-0.65
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic 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

3-Fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
CID 119258979
2-Acetyl-8-fluoro-6,6-dioxo-6lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 165907605
6,6-Dioxo-2-(2,2,2-trifluoroacetyl)-6lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 165929744
8-Fluoro-6,6-dioxo-2-(2,2,2-trifluoroacetyl)-6lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 165930877
5,5-Dioxo-2-(2,2,2-trifluoroacetyl)-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 165936977
4-[4-(Fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 168676392
1-(1,1-Dioxothiolane-3-carbonyl)piperidine-4-carboxylic acid
CID 43354202
4-[(1,1-Dioxothiolane-3-carbonyl)amino]butanoic acid
CID 43355093
4-[(1,1-Dioxothiolane-3-carbonyl)-methylamino]butanoic acid
CID 43360097
4-[[2-(1,1-Dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid
CID 43360169
4-[Methyl[2-(tetrahydro-1,1-dioxido-3-thienyl)acetyl]amino]butanoic acid
CID 43649133
1-[2-(2-Methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50952746

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid (CID 64604393) is 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid?
The InChIKey is XVGNTYMQBILSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c12-9(13)3-7-4-11(5-7)10(14)8-1-2-17(15,16)6-8/h7-8H,1-6H2,(H,12,13).
What are the key properties of 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid?
2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid has a molecular weight of 261.30 g/mol, XLogP of -0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxothiolane-3-carbonyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64604393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).