2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid

C13H14N2O5 — CID 116690808

IUPAC2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NCC3COCCO3)oc2c1
InChIInChI=1S/C13H14N2O5/c16-12(17)8-1-2-10-11(5-8)20-13(15-10)14-6-9-7-18-3-4-19-9/h1-2,5,9H,3-4,6-7H2,(H,14,15)(H,16,17)
InChIKeyRJOMHEFVSQKBBV-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.35
Rot. Bonds4

About 2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid

2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690808) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690808
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NCC3COCCO3)oc2c1
InChIInChI=1S/C13H14N2O5/c16-12(17)8-1-2-10-11(5-8)20-13(15-10)14-6-9-7-18-3-4-19-9/h1-2,5,9H,3-4,6-7H2,(H,14,15)(H,16,17)
InChIKeyRJOMHEFVSQKBBV-UHFFFAOYSA-N
XLogP1.35
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methylmorpholin-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691520
2-N-(1,4-dioxan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79891097
N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881704
4-(1,4-dioxan-2-ylmethylamino)quinazoline-7-carboxylic acid
CID 63263613
2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690769
2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691651
5-amino-6-(1,4-dioxan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 81440048
2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358357
2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690577
2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690735
2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357413
2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid (CID 116690808) is 2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(NCC3COCCO3)oc2c1.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is RJOMHEFVSQKBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-12(17)8-1-2-10-11(5-8)20-13(15-10)14-6-9-7-18-3-4-19-9/h1-2,5,9H,3-4,6-7H2,(H,14,15)(H,16,17).
What are the key properties of 2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid?
2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 278.26 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).