2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid

C15H21NO2 — CID 116684546

IUPAC2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid
SMILESCc1ccc(CN2CC(C(C)C(=O)O)C2)c(C)c1
InChIInChI=1S/C15H21NO2/c1-10-4-5-13(11(2)6-10)7-16-8-14(9-16)12(3)15(17)18/h4-6,12,14H,7-9H2,1-3H3,(H,17,18)
InChIKeyYYUDWYXVCAIZNS-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.46
Rot. Bonds4

About 2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid

2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid (PubChem CID 116684546) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid
PubChem CID116684546
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid
SMILESCc1ccc(CN2CC(C(C)C(=O)O)C2)c(C)c1
InChIInChI=1S/C15H21NO2/c1-10-4-5-13(11(2)6-10)7-16-8-14(9-16)12(3)15(17)18/h4-6,12,14H,7-9H2,1-3H3,(H,17,18)
InChIKeyYYUDWYXVCAIZNS-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(2-chloro-4-methylphenyl)methyl]azetidin-3-yl]propanoic acid
CID 106865351
2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116683929
1-[(2,4-dimethylphenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 65065050
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
3-[1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 65072325
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684119
(3S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770244
(3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol
CID 103887198
2-[1-[(2-methylquinolin-6-yl)methyl]azetidin-3-yl]propanoic acid
CID 105379685
(3R)-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-amine
CID 24904821
3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 115164254
2-[1-[(4-carbamoyl-2-methylphenyl)methyl]azetidin-3-yl]acetic acid
CID 114484637

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid (CID 116684546) is 2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid is Cc1ccc(CN2CC(C(C)C(=O)O)C2)c(C)c1.
What is the InChIKey of 2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid?
The InChIKey is YYUDWYXVCAIZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10-4-5-13(11(2)6-10)7-16-8-14(9-16)12(3)15(17)18/h4-6,12,14H,7-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid?
2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid has a molecular weight of 247.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116684546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).