2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid

C13H15NO3 — CID 83859383

IUPAC2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid
SMILESCc1cccc2oc(CC(C)(C)C(=O)O)nc12
InChIInChI=1S/C13H15NO3/c1-8-5-4-6-9-11(8)14-10(17-9)7-13(2,3)12(15)16/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyKAQNHNXIDJKVSL-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.79
Rot. Bonds3

About 2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid

2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid (PubChem CID 83859383) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid
PubChem CID83859383
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid
SMILESCc1cccc2oc(CC(C)(C)C(=O)O)nc12
InChIInChI=1S/C13H15NO3/c1-8-5-4-6-9-11(8)14-10(17-9)7-13(2,3)12(15)16/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyKAQNHNXIDJKVSL-UHFFFAOYSA-N
XLogP2.79
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid (CID 83859383) is 2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid is Cc1cccc2oc(CC(C)(C)C(=O)O)nc12.
What is the InChIKey of 2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid?
The InChIKey is KAQNHNXIDJKVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-5-4-6-9-11(8)14-10(17-9)7-13(2,3)12(15)16/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid?
2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid is sourced from PubChem (CID 83859383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).