5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid

C12H17NO3 — CID 2978334

IUPAC5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
SMILESCC(C)(C)C1CCc2onc(C(=O)O)c2C1
InChIInChI=1S/C12H17NO3/c1-12(2,3)7-4-5-9-8(6-7)10(11(14)15)13-16-9/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyYAICHDLMXOAJLD-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.52
Rot. Bonds1

About 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid

5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid (PubChem CID 2978334) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
PubChem CID2978334
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
SMILESCC(C)(C)C1CCc2onc(C(=O)O)c2C1
InChIInChI=1S/C12H17NO3/c1-12(2,3)7-4-5-9-8(6-7)10(11(14)15)13-16-9/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyYAICHDLMXOAJLD-UHFFFAOYSA-N
XLogP2.52
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid (CID 2978334) is 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid is CC(C)(C)C1CCc2onc(C(=O)O)c2C1.
What is the InChIKey of 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The InChIKey is YAICHDLMXOAJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)7-4-5-9-8(6-7)10(11(14)15)13-16-9/h7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid is sourced from PubChem (CID 2978334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).