3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid

C15H21NO2 — CID 117370965

IUPAC3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid
SMILESCN1CC(c2ccccc2C(C)(C)CC(=O)O)C1
InChIInChI=1S/C15H21NO2/c1-15(2,8-14(17)18)13-7-5-4-6-12(13)11-9-16(3)10-11/h4-7,11H,8-10H2,1-3H3,(H,17,18)
InChIKeyKXHSXLGOPMPWOX-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.47
Rot. Bonds4

About 3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid

3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid (PubChem CID 117370965) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid
PubChem CID117370965
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid
SMILESCN1CC(c2ccccc2C(C)(C)CC(=O)O)C1
InChIInChI=1S/C15H21NO2/c1-15(2,8-14(17)18)13-7-5-4-6-12(13)11-9-16(3)10-11/h4-7,11H,8-10H2,1-3H3,(H,17,18)
InChIKeyKXHSXLGOPMPWOX-UHFFFAOYSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid?
The IUPAC name of 3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid (CID 117370965) is 3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid.
What is the SMILES notation for 3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid?
The canonical SMILES for 3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid is CN1CC(c2ccccc2C(C)(C)CC(=O)O)C1.
What is the InChIKey of 3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid?
The InChIKey is KXHSXLGOPMPWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-15(2,8-14(17)18)13-7-5-4-6-12(13)11-9-16(3)10-11/h4-7,11H,8-10H2,1-3H3,(H,17,18).
What are the key properties of 3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid?
3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid has a molecular weight of 247.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid is sourced from PubChem (CID 117370965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).