3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid

C17H15NO3 — CID 43471005

IUPAC3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid
SMILESCC(Cc1nc2ccccc2o1)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H15NO3/c1-17(16(19)20,12-7-3-2-4-8-12)11-15-18-13-9-5-6-10-14(13)21-15/h2-10H,11H2,1H3,(H,19,20)
InChIKeyZCJXNZNOGSONRK-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.41
Rot. Bonds4

About 3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid

3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid (PubChem CID 43471005) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid
PubChem CID43471005
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid
SMILESCC(Cc1nc2ccccc2o1)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H15NO3/c1-17(16(19)20,12-7-3-2-4-8-12)11-15-18-13-9-5-6-10-14(13)21-15/h2-10H,11H2,1H3,(H,19,20)
InChIKeyZCJXNZNOGSONRK-UHFFFAOYSA-N
XLogP3.41
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate
CID 10263988
2-[(4-tert-butylphenyl)methyl]-1,3-benzoxazole
CID 132966346
2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid
CID 119201844
3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid
CID 116799750
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
N-(1,3-benzoxazol-2-ylmethyl)-3,3-dimethylbutanamide
CID 110711685
1-(1,3-benzoxazol-2-yl)-5-methylhexan-2-one
CID 28934808
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid
CID 65131137
2-ethyl-1,3-benzoxazole
CID 23239
3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid
CID 63717960
2-(1,3-benzoxazol-2-yl)-1-(3,5-dimethylphenyl)ethanone
CID 43118378

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid (CID 43471005) is 3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid is CC(Cc1nc2ccccc2o1)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid?
The InChIKey is ZCJXNZNOGSONRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-17(16(19)20,12-7-3-2-4-8-12)11-15-18-13-9-5-6-10-14(13)21-15/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid?
3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 43471005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).