2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid

C13H13NO3 — CID 103167556

IUPAC2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2nc(CC3CCC3)oc12
InChIInChI=1S/C13H13NO3/c15-13(16)9-5-2-6-10-12(9)17-11(14-10)7-8-3-1-4-8/h2,5-6,8H,1,3-4,7H2,(H,15,16)
InChIKeyBKGIDFQEUNHHIN-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.87
Rot. Bonds3

About 2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid

2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid (PubChem CID 103167556) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid
PubChem CID103167556
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2nc(CC3CCC3)oc12
InChIInChI=1S/C13H13NO3/c15-13(16)9-5-2-6-10-12(9)17-11(14-10)7-8-3-1-4-8/h2,5-6,8H,1,3-4,7H2,(H,15,16)
InChIKeyBKGIDFQEUNHHIN-UHFFFAOYSA-N
XLogP2.87
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid
CID 114459427
2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid
CID 81345728
2-(2-ethoxyethyl)-1,3-benzoxazole-7-carboxylic acid
CID 81346504
2-cyano-1,3-benzoxazole-7-carboxylic acid
CID 131011125
2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid
CID 113382261
2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid
CID 81346812
2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid
CID 81346356
2-(5-methyloxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid
CID 81346576
2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid
CID 118809335
2-(aminomethyl)-1,3-benzoxazole-7-carboxamide
CID 118853991
7-methyl-2-(piperidin-4-ylmethyl)-1,3-benzoxazole
CID 79608893
2-(cyclopentylmethyl)-1,3-oxazole-4-carboxylic acid
CID 62234263

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid (CID 103167556) is 2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid is O=C(O)c1cccc2nc(CC3CCC3)oc12.
What is the InChIKey of 2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is BKGIDFQEUNHHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-13(16)9-5-2-6-10-12(9)17-11(14-10)7-8-3-1-4-8/h2,5-6,8H,1,3-4,7H2,(H,15,16).
What are the key properties of 2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid?
2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 103167556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).