2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid

C12H13NO3 — CID 81358885

IUPAC2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid
SMILESCCC(C)c1nc2c(C(=O)O)cccc2o1
InChIInChI=1S/C12H13NO3/c1-3-7(2)11-13-10-8(12(14)15)5-4-6-9(10)16-11/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyHWIAWAJNPZWOHH-UHFFFAOYSA-N
MW219.24 g/mol
LogP3.04
Rot. Bonds3

About 2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid

2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid (PubChem CID 81358885) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid
PubChem CID81358885
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid
SMILESCCC(C)c1nc2c(C(=O)O)cccc2o1
InChIInChI=1S/C12H13NO3/c1-3-7(2)11-13-10-8(12(14)15)5-4-6-9(10)16-11/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyHWIAWAJNPZWOHH-UHFFFAOYSA-N
XLogP3.04
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid
CID 81357922
2-(1-pyrazol-1-ylethyl)-1,3-benzoxazole-4-carboxylic acid
CID 114040747
2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid
CID 81346660
2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid
CID 131032201
2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid
CID 118808925
2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345979
2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid
CID 81345740
2-(2,6-difluorophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 10869520
2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 135957253
2-butan-2-yl-3-hydroxybenzoic acid
CID 67715219
2-(3-ethyl-1-methylpyrazol-5-yl)-1,3-benzoxazole-4-carboxylic acid
CID 81358028
2-(2-fluoro-3-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81479496

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid (CID 81358885) is 2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid is CCC(C)c1nc2c(C(=O)O)cccc2o1.
What is the InChIKey of 2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is HWIAWAJNPZWOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-7(2)11-13-10-8(12(14)15)5-4-6-9(10)16-11/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid?
2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 81358885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).