2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid

C13H17NO2 — CID 79695383

IUPAC2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid
SMILESCC1CN(C(C)(C(=O)O)c2ccccc2)C1
InChIInChI=1S/C13H17NO2/c1-10-8-14(9-10)13(2,12(15)16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,16)
InChIKeyVJTYIQKEXYBOAN-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.94
Rot. Bonds3

About 2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid

2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid (PubChem CID 79695383) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid
PubChem CID79695383
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid
SMILESCC1CN(C(C)(C(=O)O)c2ccccc2)C1
InChIInChI=1S/C13H17NO2/c1-10-8-14(9-10)13(2,12(15)16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,16)
InChIKeyVJTYIQKEXYBOAN-UHFFFAOYSA-N
XLogP1.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate
CID 97034680
(2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid
CID 20664100
2-phenyl-2-piperidin-1-ylpropanoic acid
CID 43803809
2-(3-aminopyrrolidin-1-yl)-2-phenylpropanoic acid
CID 115000736
methyl (2S)-2-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropanoate
CID 97034679
2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid
CID 80555820
2-(3-methyl-2-oxoimidazolidin-1-yl)-2-phenylpropanoic acid
CID 114996165
(2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenylpropanoic acid
CID 102370956
magnesium;hydride;2-methyl-2-phenylpropanoic acid
CID 174669783
2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid
CID 61057163
2-methyl-3-(3-methylpiperidin-1-yl)-2-phenylpropanoic acid
CID 62271359
3-ethyl-2-methyl-2-phenylpentanoic acid
CID 158698282

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid?
The IUPAC name of 2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid (CID 79695383) is 2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid.
What is the SMILES notation for 2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid?
The canonical SMILES for 2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid is CC1CN(C(C)(C(=O)O)c2ccccc2)C1.
What is the InChIKey of 2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid?
The InChIKey is VJTYIQKEXYBOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-8-14(9-10)13(2,12(15)16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid?
2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid has a molecular weight of 219.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid is sourced from PubChem (CID 79695383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).