2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid

C13H13NO4 — CID 81358357

IUPAC2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CC3CCCO3)oc2c1
InChIInChI=1S/C13H13NO4/c15-13(16)8-3-4-10-11(6-8)18-12(14-10)7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7H2,(H,15,16)
InChIKeyWBUGGOVHKQGRNN-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.25
Rot. Bonds3

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

2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 81358357) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID81358357
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CC3CCCO3)oc2c1
InChIInChI=1S/C13H13NO4/c15-13(16)8-3-4-10-11(6-8)18-12(14-10)7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7H2,(H,15,16)
InChIKeyWBUGGOVHKQGRNN-UHFFFAOYSA-N
XLogP2.25
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357413
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81340884
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037
2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83949597
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
2-cyclohexyl-1,3-benzoxazole-6-carboxylic acid
CID 66771669
2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690808
2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925
2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 86714375
4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 53078522
2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358141
2-[(4-methylmorpholin-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691520

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid (CID 81358357) is 2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(CC3CCCO3)oc2c1.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is WBUGGOVHKQGRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-13(16)8-3-4-10-11(6-8)18-12(14-10)7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7H2,(H,15,16).
What are the key properties of 2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid?
2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 81358357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).