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

C17H21NO3 — CID 117463787

IUPAC3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid
SMILESCC(C)(C)c1nc2cc(C(CC(=O)O)C3CC3)ccc2o1
InChIInChI=1S/C17H21NO3/c1-17(2,3)16-18-13-8-11(6-7-14(13)21-16)12(9-15(19)20)10-4-5-10/h6-8,10,12H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyFDOQJAYJZQKIJS-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.09
Rot. Bonds4

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

3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid (PubChem CID 117463787) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid
PubChem CID117463787
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid
SMILESCC(C)(C)c1nc2cc(C(CC(=O)O)C3CC3)ccc2o1
InChIInChI=1S/C17H21NO3/c1-17(2,3)16-18-13-8-11(6-7-14(13)21-16)12(9-15(19)20)10-4-5-10/h6-8,10,12H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyFDOQJAYJZQKIJS-UHFFFAOYSA-N
XLogP4.09
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid (CID 117463787) is 3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid is CC(C)(C)c1nc2cc(C(CC(=O)O)C3CC3)ccc2o1.
What is the InChIKey of 3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid?
The InChIKey is FDOQJAYJZQKIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2,3)16-18-13-8-11(6-7-14(13)21-16)12(9-15(19)20)10-4-5-10/h6-8,10,12H,4-5,9H2,1-3H3,(H,19,20).
What are the key properties of 3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid?
3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid has a molecular weight of 287.36 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117463787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).