2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid

C13H15NO3 — CID 84696633

IUPAC2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid
SMILESCc1cc(C(=O)O)c2oc(C(C)(C)C)nc2c1
InChIInChI=1S/C13H15NO3/c1-7-5-8(11(15)16)10-9(6-7)14-12(17-10)13(2,3)4/h5-6H,1-4H3,(H,15,16)
InChIKeyPKOVNKQBSRCPCH-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.13
Rot. Bonds1

About 2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid

2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid (PubChem CID 84696633) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid
PubChem CID84696633
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid
SMILESCc1cc(C(=O)O)c2oc(C(C)(C)C)nc2c1
InChIInChI=1S/C13H15NO3/c1-7-5-8(11(15)16)10-9(6-7)14-12(17-10)13(2,3)4/h5-6H,1-4H3,(H,15,16)
InChIKeyPKOVNKQBSRCPCH-UHFFFAOYSA-N
XLogP3.13
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid
CID 69088021
2-tert-butyl-7-methyl-1,3-benzoxazol-5-amine
CID 91674944
1-(2-amino-5-methyl-1,3-benzoxazol-7-yl)ethanone;hydrochloride
CID 91659258
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate
CID 66690849
2-tert-butyl-7-methylquinoline-4-carboxylic acid
CID 82184128
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
5-hydroxy-2-propan-2-yl-1,3-benzoxazole-7-carboxylic acid
CID 84686461
7-bromo-2-tert-butyl-5-chloro-1,3-benzoxazole
CID 82095551
2-tert-butyl-5-methylpyridine-3-carboxylic acid
CID 83915652
2-methyldibenzofuran-4-carboxylic acid
CID 167268287
3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid
CID 55068543

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid (CID 84696633) is 2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid is Cc1cc(C(=O)O)c2oc(C(C)(C)C)nc2c1.
What is the InChIKey of 2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is PKOVNKQBSRCPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-7-5-8(11(15)16)10-9(6-7)14-12(17-10)13(2,3)4/h5-6H,1-4H3,(H,15,16).
What are the key properties of 2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid?
2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 84696633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).