2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid

C17H15FN2O3 — CID 67404871

IUPAC2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
SMILESCc1ccc(F)cc1Nc1nc2ccc(C(C)C(=O)O)cc2o1
InChIInChI=1S/C17H15FN2O3/c1-9-3-5-12(18)8-14(9)20-17-19-13-6-4-11(7-15(13)23-17)10(2)16(21)22/h3-8,10H,1-2H3,(H,19,20)(H,21,22)
InChIKeyMXCCCEJPYIWHIZ-UHFFFAOYSA-N
MW314.32 g/mol
LogP4.21
Rot. Bonds4

About 2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid

2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid (PubChem CID 67404871) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
PubChem CID67404871
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
SMILESCc1ccc(F)cc1Nc1nc2ccc(C(C)C(=O)O)cc2o1
InChIInChI=1S/C17H15FN2O3/c1-9-3-5-12(18)8-14(9)20-17-19-13-6-4-11(7-15(13)23-17)10(2)16(21)22/h3-8,10H,1-2H3,(H,19,20)(H,21,22)
InChIKeyMXCCCEJPYIWHIZ-UHFFFAOYSA-N
XLogP4.21
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4-fluoroanilino)-1,3-benzoxazole-6-carboxylic acid
CID 116690625
(2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid
CID 125495241
(2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid
CID 122050836
3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
CID 18008952
trans-(1R,2R)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-hydroxymethyl]cyclopentane-1-carboxylic acid
CID 142968898
2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid
CID 67405884
2-(2-pyridin-3-yl-1,3-benzoxazol-6-yl)propanoic acid
CID 67405826
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
6-fluoro-N-propyl-1,3-benzoxazol-2-amine
CID 123750447
2-hydroxy-2-(2-methyl-1,3-benzoxazol-6-yl)acetic acid
CID 131325865
2-N-(6-fluoro-1,3-benzoxazol-2-yl)propane-1,2-diamine
CID 83834399
2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid
CID 116690416

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid?
The IUPAC name of 2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid (CID 67404871) is 2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid.
What is the SMILES notation for 2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid?
The canonical SMILES for 2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid is Cc1ccc(F)cc1Nc1nc2ccc(C(C)C(=O)O)cc2o1.
What is the InChIKey of 2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid?
The InChIKey is MXCCCEJPYIWHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-9-3-5-12(18)8-14(9)20-17-19-13-6-4-11(7-15(13)23-17)10(2)16(21)22/h3-8,10H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid?
2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid has a molecular weight of 314.32 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid is sourced from PubChem (CID 67404871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).