2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid

C14H19NO2 — CID 80555820

IUPAC2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid
SMILESCC1CN(c2ccc(C(C)(C)C(=O)O)cc2)C1
InChIInChI=1S/C14H19NO2/c1-10-8-15(9-10)12-6-4-11(5-7-12)14(2,3)13(16)17/h4-7,10H,8-9H2,1-3H3,(H,16,17)
InChIKeyQSYLTTZGHVDUCO-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.50
Rot. Bonds3

About 2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid

2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid (PubChem CID 80555820) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid
PubChem CID80555820
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid
SMILESCC1CN(c2ccc(C(C)(C)C(=O)O)cc2)C1
InChIInChI=1S/C14H19NO2/c1-10-8-15(9-10)12-6-4-11(5-7-12)14(2,3)13(16)17/h4-7,10H,8-9H2,1-3H3,(H,16,17)
InChIKeyQSYLTTZGHVDUCO-UHFFFAOYSA-N
XLogP2.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid
CID 79695383
4-(4-tert-butylphenyl)-N,2,6-trimethylpiperazine-1-carboxamide
CID 129258257
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid
CID 69043064
4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid
CID 106669870
2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid
CID 140670155
2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid
CID 155089796
2-methyl-2-[4-(2-oxoethyl)phenyl]propanoic acid
CID 141497215
2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid
CID 46849764
magnesium;hydride;2-methyl-2-phenylpropanoic acid
CID 174669783
1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 176615864
1-[4-(4-tert-butylphenyl)-2-(2-hydroxypropan-2-yl)-6-methylpiperazin-1-yl]ethanone
CID 129268486

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid (CID 80555820) is 2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid is CC1CN(c2ccc(C(C)(C)C(=O)O)cc2)C1.
What is the InChIKey of 2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid?
The InChIKey is QSYLTTZGHVDUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-8-15(9-10)12-6-4-11(5-7-12)14(2,3)13(16)17/h4-7,10H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid?
2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 80555820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).