3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid

C14H17NO3 — CID 43554566

IUPAC3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid
SMILESCC(C)(C)c1ccc2oc(CCC(=O)O)nc2c1
InChIInChI=1S/C14H17NO3/c1-14(2,3)9-4-5-11-10(8-9)15-12(18-11)6-7-13(16)17/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyOYMBORKKPAFRBT-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.14
Rot. Bonds3

About 3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid

3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid (PubChem CID 43554566) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid
PubChem CID43554566
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid
SMILESCC(C)(C)c1ccc2oc(CCC(=O)O)nc2c1
InChIInChI=1S/C14H17NO3/c1-14(2,3)9-4-5-11-10(8-9)15-12(18-11)6-7-13(16)17/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyOYMBORKKPAFRBT-UHFFFAOYSA-N
XLogP3.14
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid
CID 79017178
5-tert-butyl-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468006
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
1-(5-tert-butyl-1,3-benzoxazol-2-yl)-N-methylmethanamine
CID 43554598
4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid
CID 28930919
2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione
CID 69233426
2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane
CID 145140669
3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid
CID 81433022
3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid
CID 84638243
4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid
CID 81434264
N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]propan-2-amine
CID 54924309
2-propyl-5-(trifluoromethyl)-1,3-benzoxazole
CID 82231280

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid?
The IUPAC name of 3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid (CID 43554566) is 3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid is CC(C)(C)c1ccc2oc(CCC(=O)O)nc2c1.
What is the InChIKey of 3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid?
The InChIKey is OYMBORKKPAFRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,3)9-4-5-11-10(8-9)15-12(18-11)6-7-13(16)17/h4-5,8H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid?
3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid has a molecular weight of 247.29 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid is sourced from PubChem (CID 43554566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).