2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid

C13H14N2O4 — CID 116690769

IUPAC2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NC3CCOCC3)oc2c1
InChIInChI=1S/C13H14N2O4/c16-12(17)8-1-2-10-11(7-8)19-13(15-10)14-9-3-5-18-6-4-9/h1-2,7,9H,3-6H2,(H,14,15)(H,16,17)
InChIKeySQVBBPMCOKSGDO-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.12
Rot. Bonds3

About 2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid

2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690769) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690769
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NC3CCOCC3)oc2c1
InChIInChI=1S/C13H14N2O4/c16-12(17)8-1-2-10-11(7-8)19-13(15-10)14-9-3-5-18-6-4-9/h1-2,7,9H,3-6H2,(H,14,15)(H,16,17)
InChIKeySQVBBPMCOKSGDO-UHFFFAOYSA-N
XLogP2.12
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid (CID 116690769) is 2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(NC3CCOCC3)oc2c1.
What is the InChIKey of 2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is SQVBBPMCOKSGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-12(17)8-1-2-10-11(7-8)19-13(15-10)14-9-3-5-18-6-4-9/h1-2,7,9H,3-6H2,(H,14,15)(H,16,17).
What are the key properties of 2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid?
2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).