3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid

C12H13NO4 — CID 105495901

IUPAC3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid
SMILESCOc1ccc2c(CC(C)C(=O)O)onc2c1
InChIInChI=1S/C12H13NO4/c1-7(12(14)15)5-11-9-4-3-8(16-2)6-10(9)13-17-11/h3-4,6-7H,5H2,1-2H3,(H,14,15)
InChIKeyUBOORQVBSMKUPX-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.10
Rot. Bonds4

About 3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid

3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid (PubChem CID 105495901) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid
PubChem CID105495901
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid
SMILESCOc1ccc2c(CC(C)C(=O)O)onc2c1
InChIInChI=1S/C12H13NO4/c1-7(12(14)15)5-11-9-4-3-8(16-2)6-10(9)13-17-11/h3-4,6-7H,5H2,1-2H3,(H,14,15)
InChIKeyUBOORQVBSMKUPX-UHFFFAOYSA-N
XLogP2.10
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid
CID 116995409
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid
CID 117122358
3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid
CID 117346912
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid
CID 84632755
2-(7-methoxyquinazolin-4-yl)propanoic acid
CID 105490596
2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid
CID 21003137
3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid
CID 106536063
2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid
CID 136918100
3-(6-methoxy-1-propan-2-ylindol-2-yl)-2-methylpropanoic acid
CID 117122967

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid (CID 105495901) is 3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid is COc1ccc2c(CC(C)C(=O)O)onc2c1.
What is the InChIKey of 3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid?
The InChIKey is UBOORQVBSMKUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7(12(14)15)5-11-9-4-3-8(16-2)6-10(9)13-17-11/h3-4,6-7H,5H2,1-2H3,(H,14,15).
What are the key properties of 3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid?
3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid has a molecular weight of 235.24 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 105495901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).