5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid

C14H14N2O3 — CID 117399099

IUPAC5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCN1CC(c2ccccc2-c2cc(C(=O)O)no2)C1
InChIInChI=1S/C14H14N2O3/c1-16-7-9(8-16)10-4-2-3-5-11(10)13-6-12(14(17)18)15-19-13/h2-6,9H,7-8H2,1H3,(H,17,18)
InChIKeyTYVHBDYWMZTCDN-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.07
Rot. Bonds3

About 5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid

5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117399099) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID117399099
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCN1CC(c2ccccc2-c2cc(C(=O)O)no2)C1
InChIInChI=1S/C14H14N2O3/c1-16-7-9(8-16)10-4-2-3-5-11(10)13-6-12(14(17)18)15-19-13/h2-6,9H,7-8H2,1H3,(H,17,18)
InChIKeyTYVHBDYWMZTCDN-UHFFFAOYSA-N
XLogP2.07
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-cycloheptylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117459601
5-[2-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117341655
5-[2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117337528
5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid
CID 10752923
5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 137017056
5-(3-methyl-1,2-benzoxazol-7-yl)-1,2-oxazole-3-carboxylic acid
CID 117361908
5-[2-(diethylamino)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117404780
5-(3-fluoro-2-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117315177
5-(2-pyrazol-1-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 115003608
2-[2-(1-methylazetidin-3-yl)phenyl]acetic acid
CID 83832858
5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136966377
5-[2-(1-methylazepan-4-yl)phenyl]-1,2-oxazol-3-amine
CID 117431573

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 117399099) is 5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid is CN1CC(c2ccccc2-c2cc(C(=O)O)no2)C1.
What is the InChIKey of 5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is TYVHBDYWMZTCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-16-7-9(8-16)10-4-2-3-5-11(10)13-6-12(14(17)18)15-19-13/h2-6,9H,7-8H2,1H3,(H,17,18).
What are the key properties of 5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117399099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).