2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid

C16H17NO3 — CID 81340884

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CC3CC4CCC3C4)oc2c1
InChIInChI=1S/C16H17NO3/c18-16(19)11-3-4-13-14(7-11)20-15(17-13)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12H,1-2,5-6,8H2,(H,18,19)
InChIKeyANTJRXBTQNODOP-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.50
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid

2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 81340884) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID81340884
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CC3CC4CCC3C4)oc2c1
InChIInChI=1S/C16H17NO3/c18-16(19)11-3-4-13-14(7-11)20-15(17-13)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12H,1-2,5-6,8H2,(H,18,19)
InChIKeyANTJRXBTQNODOP-UHFFFAOYSA-N
XLogP3.50
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid (CID 81340884) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(CC3CC4CCC3C4)oc2c1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is ANTJRXBTQNODOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-16(19)11-3-4-13-14(7-11)20-15(17-13)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12H,1-2,5-6,8H2,(H,18,19).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid?
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 81340884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).