2-[1-(3-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid

C9H15NO5S — CID 64603125

IUPAC2-[1-(3-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid
SMILESCS(=O)(=O)CCC(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C9H15NO5S/c1-16(14,15)3-2-8(11)10-5-7(6-10)4-9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyBELIXAZVGWLVKC-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.65
Rot. Bonds5

About 2-[1-(3-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid

2-[1-(3-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid (PubChem CID 64603125) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[1-(3-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid
PubChem CID64603125
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name2-[1-(3-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid
SMILESCS(=O)(=O)CCC(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C9H15NO5S/c1-16(14,15)3-2-8(11)10-5-7(6-10)4-9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyBELIXAZVGWLVKC-UHFFFAOYSA-N
XLogP-0.65
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Acetyl-8-fluoro-6,6-dioxo-6lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
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CID 43172390
1-(3-Methylsulfonylpropanoyl)piperidine-4-carboxylic acid
CID 43354145
4-[(1,1-Dioxothiolane-3-carbonyl)-methylamino]butanoic acid
CID 43360097
4-[3-Methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid
CID 60826286
4-[(1,1-Dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid
CID 60826751
1-(3-Methylsulfonylpropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 61808343
1-(2-Methylsulfonylacetyl)piperidine-4-carboxylic acid
CID 62658757
1-(3-Methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63030574
4-Methyl-1-(3-methylsulfonylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63722230
4-Methyl-1-(2-methylsulfonylacetyl)pyrrolidine-3-carboxylic acid
CID 64016605
1-(2-Methylsulfonylacetyl)pyrrolidine-3-carboxylic acid
CID 64018837

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid (CID 64603125) is 2-[1-(3-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid is CS(=O)(=O)CCC(=O)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(3-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid?
The InChIKey is BELIXAZVGWLVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-16(14,15)3-2-8(11)10-5-7(6-10)4-9(12)13/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-[1-(3-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid?
2-[1-(3-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid has a molecular weight of 249.29 g/mol, XLogP of -0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64603125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).