2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid

C9H17NO4S — CID 79686709

IUPAC2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid
SMILESCC1CN(C(CCS(C)(=O)=O)C(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-7-5-10(6-7)8(9(11)12)3-4-15(2,13)14/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyJUDZFNULDVUHPA-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.17
Rot. Bonds5

About 2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid

2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid (PubChem CID 79686709) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid
PubChem CID79686709
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid
SMILESCC1CN(C(CCS(C)(=O)=O)C(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-7-5-10(6-7)8(9(11)12)3-4-15(2,13)14/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyJUDZFNULDVUHPA-UHFFFAOYSA-N
XLogP-0.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid (CID 79686709) is 2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid is CC1CN(C(CCS(C)(=O)=O)C(=O)O)C1.
What is the InChIKey of 2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid?
The InChIKey is JUDZFNULDVUHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7-5-10(6-7)8(9(11)12)3-4-15(2,13)14/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid?
2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid has a molecular weight of 235.30 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 79686709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).