2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid

C12H19NO5S — CID 116681261

IUPAC2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)CC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H19NO5S/c1-8(12(15)16)10-5-13(6-10)11(14)4-9-2-3-19(17,18)7-9/h8-10H,2-7H2,1H3,(H,15,16)
InChIKeyIKXQJNHALVAYNS-UHFFFAOYSA-N
MW289.35 g/mol
LogP-0.01
Rot. Bonds4

About 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid

2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid (PubChem CID 116681261) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid
PubChem CID116681261
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)CC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H19NO5S/c1-8(12(15)16)10-5-13(6-10)11(14)4-9-2-3-19(17,18)7-9/h8-10H,2-7H2,1H3,(H,15,16)
InChIKeyIKXQJNHALVAYNS-UHFFFAOYSA-N
XLogP-0.01
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid with MolForge

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Related Compounds

2-(Tert-butoxycarbonyl)-5-thia-2-azaspiro[3.4]octane-8-carboxylic acid 5,5-dioxide
CID 72207476
2-Acetyl-8-fluoro-6,6-dioxo-6lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 165907605
5,5-Dioxo-2-(2,2,2-trifluoroacetyl)-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 165936977
4-[3-Ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 58091826
7-(2-Methylpropanoyl)-1,1-dioxo-1lambda6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid
CID 90414095
2-Methylsulfonyl-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 90414367
1-(3-Methylsulfonylpropanoyl)piperidine-4-carboxylic acid
CID 43354145
1-(1,1-Dioxothiolane-3-carbonyl)piperidine-4-carboxylic acid
CID 43354202
1-[2-(1,1-Dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 43354269
4-[(1,1-Dioxothiolane-3-carbonyl)-methylamino]butanoic acid
CID 43360097
4-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43579949
4-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid
CID 43579950

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid (CID 116681261) is 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)CC2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid?
The InChIKey is IKXQJNHALVAYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-8(12(15)16)10-5-13(6-10)11(14)4-9-2-3-19(17,18)7-9/h8-10H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid?
2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid has a molecular weight of 289.35 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).