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

C15H17NO3 — CID 117401713

IUPAC1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1nc2cc(C3(C(=O)O)CC3)ccc2o1
InChIInChI=1S/C15H17NO3/c1-14(2,3)12-16-10-8-9(4-5-11(10)19-12)15(6-7-15)13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyGXTMDNNDNWSBLL-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.24
Rot. Bonds2

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

1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid (PubChem CID 117401713) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid
PubChem CID117401713
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1nc2cc(C3(C(=O)O)CC3)ccc2o1
InChIInChI=1S/C15H17NO3/c1-14(2,3)12-16-10-8-9(4-5-11(10)19-12)15(6-7-15)13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyGXTMDNNDNWSBLL-UHFFFAOYSA-N
XLogP3.24
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopentyl]methanamine
CID 117434048
[1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclohexyl]methanamine
CID 117462140
1-(1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid
CID 59129317
4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672739
N-(2-tert-butyl-1,3-benzoxazol-5-yl)pyridine-2-carboxamide
CID 46416181
4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 122030519
3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid
CID 117463787
1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 105424422
3-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-phenylpropanamide;hydrochloride
CID 119949951
2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde
CID 84682785
methyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate
CID 117412370
4-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)pentanamide
CID 120560417

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid (CID 117401713) is 1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid is CC(C)(C)c1nc2cc(C3(C(=O)O)CC3)ccc2o1.
What is the InChIKey of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid?
The InChIKey is GXTMDNNDNWSBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-14(2,3)12-16-10-8-9(4-5-11(10)19-12)15(6-7-15)13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid?
1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117401713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).