2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid

C12H13NO4 — CID 81358141

IUPAC2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid
SMILESCC(O)CCc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C12H13NO4/c1-7(14)2-5-11-13-9-4-3-8(12(15)16)6-10(9)17-11/h3-4,6-7,14H,2,5H2,1H3,(H,15,16)
InChIKeyDUHIAKIYKBTHSL-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.84
Rot. Bonds4

About 2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid

2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 81358141) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID81358141
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid
SMILESCC(O)CCc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C12H13NO4/c1-7(14)2-5-11-13-9-4-3-8(12(15)16)6-10(9)17-11/h3-4,6-7,14H,2,5H2,1H3,(H,15,16)
InChIKeyDUHIAKIYKBTHSL-UHFFFAOYSA-N
XLogP1.84
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037
2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925
2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83949597
2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357729
2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691680
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid
CID 103283224
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83970975
2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358364
2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358696

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid (CID 81358141) is 2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid is CC(O)CCc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is DUHIAKIYKBTHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7(14)2-5-11-13-9-4-3-8(12(15)16)6-10(9)17-11/h3-4,6-7,14H,2,5H2,1H3,(H,15,16).
What are the key properties of 2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid?
2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 81358141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).