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

C14H15NO4 — CID 81357413

IUPAC2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CC3CCCCO3)oc2c1
InChIInChI=1S/C14H15NO4/c16-14(17)9-4-5-11-12(7-9)19-13(15-11)8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8H2,(H,16,17)
InChIKeyVVBGGANMJXOYQD-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.64
Rot. Bonds3

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

2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 81357413) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID81357413
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CC3CCCCO3)oc2c1
InChIInChI=1S/C14H15NO4/c16-14(17)9-4-5-11-12(7-9)19-13(15-11)8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8H2,(H,16,17)
InChIKeyVVBGGANMJXOYQD-UHFFFAOYSA-N
XLogP2.64
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358357
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-cyclohexyl-1,3-benzoxazole-6-carboxylic acid
CID 66771669
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-(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-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358141
2-[(4-methylmorpholin-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691520
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691027
N-cyclooctyl-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089402

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid (CID 81357413) is 2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(CC3CCCCO3)oc2c1.
What is the InChIKey of 2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is VVBGGANMJXOYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-14(17)9-4-5-11-12(7-9)19-13(15-11)8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8H2,(H,16,17).
What are the key properties of 2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid?
2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 81357413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).