2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid

C9H17NO6S2 — CID 116681786

IUPAC2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C9H17NO6S2/c1-7(9(11)12)8-5-10(6-8)18(15,16)4-3-17(2,13)14/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyXTJGLFKQSAGEQQ-UHFFFAOYSA-N
MW299.37 g/mol
LogP-0.99
Rot. Bonds6

About 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid

2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid (PubChem CID 116681786) has the molecular formula C9H17NO6S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid
PubChem CID116681786
Molecular FormulaC9H17NO6S2
Molecular Weight299.37 g/mol
Exact Mass299.05
IUPAC Name2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C9H17NO6S2/c1-7(9(11)12)8-5-10(6-8)18(15,16)4-3-17(2,13)14/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyXTJGLFKQSAGEQQ-UHFFFAOYSA-N
XLogP-0.99
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4,4,4-Trifluorobutylsulfonyl)azetidin-3-yl]propanoic acid
CID 113551588
2-Methylsulfonyl-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 90414367
4-[Methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid
CID 63244952
4-Methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63720154
4-[Methyl(3-methylbutylsulfonyl)amino]butanoic acid
CID 63855669
4-[Methyl(2-methylpropylsulfonyl)amino]butanoic acid
CID 64480182
2-(1-Tert-butylsulfonylazetidin-3-yl)acetic acid
CID 64616611
2-[1-(3-Methoxy-3-oxopropyl)sulfonylazetidin-3-yl]acetic acid
CID 64616613
2-[1-(2-Methoxyethylsulfonyl)azetidin-3-yl]acetic acid
CID 64616615
2-[1-(2-Methylsulfonylethyl)azetidin-3-yl]acetic acid
CID 64616683
2-(1-Cyclopropylsulfonylazetidin-3-yl)acetic acid
CID 64616822
2-(1-Butylsulfonylazetidin-3-yl)acetic acid
CID 64616823

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid (CID 116681786) is 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(S(=O)(=O)CCS(C)(=O)=O)C1.
What is the InChIKey of 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid?
The InChIKey is XTJGLFKQSAGEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S2/c1-7(9(11)12)8-5-10(6-8)18(15,16)4-3-17(2,13)14/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid?
2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid has a molecular weight of 299.37 g/mol, XLogP of -0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).