(2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid

C17H15NO3 — CID 125495241

IUPAC(2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid
SMILESCc1cccc(-c2nc3ccc([C@@H](C)C(=O)O)cc3o2)c1
InChIInChI=1S/C17H15NO3/c1-10-4-3-5-13(8-10)16-18-14-7-6-12(9-15(14)21-16)11(2)17(19)20/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyQTSKWJBNGIAKQW-LLVKDONJSA-N
MW281.31 g/mol
LogP3.99
Rot. Bonds3

About (2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid

(2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid (PubChem CID 125495241) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid
PubChem CID125495241
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid
SMILESCc1cccc(-c2nc3ccc([C@@H](C)C(=O)O)cc3o2)c1
InChIInChI=1S/C17H15NO3/c1-10-4-3-5-13(8-10)16-18-14-7-6-12(9-15(14)21-16)11(2)17(19)20/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyQTSKWJBNGIAKQW-LLVKDONJSA-N
XLogP3.99
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)propanoic acid
CID 67405826
6-methyl-2-(3-methylphenyl)-1,3-benzoxazole
CID 17360080
2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid
CID 67405884
2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 84695450
6-methoxy-2-(3-methylphenyl)-1,3-benzoxazole
CID 135041335
N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]formamide
CID 168654349
CID 170846881
CID 170846881
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
CID 3125064
(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671731
heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid
CID 143910344
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-methylbenzamide
CID 40613949
(3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide
CID 133131919

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid?
The IUPAC name of (2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid (CID 125495241) is (2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid?
The canonical SMILES for (2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid is Cc1cccc(-c2nc3ccc([C@@H](C)C(=O)O)cc3o2)c1.
What is the InChIKey of (2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid?
The InChIKey is QTSKWJBNGIAKQW-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15NO3/c1-10-4-3-5-13(8-10)16-18-14-7-6-12(9-15(14)21-16)11(2)17(19)20/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid?
(2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid is sourced from PubChem (CID 125495241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).