2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid

C13H14N2O5 — CID 116691705

IUPAC2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCOCC3CO)oc2c1
InChIInChI=1S/C13H14N2O5/c16-6-9-7-19-4-3-15(9)13-14-10-2-1-8(12(17)18)5-11(10)20-13/h1-2,5,9,16H,3-4,6-7H2,(H,17,18)
InChIKeyZXHFCABMEQALED-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.72
Rot. Bonds3

About 2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid

2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116691705) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116691705
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCOCC3CO)oc2c1
InChIInChI=1S/C13H14N2O5/c16-6-9-7-19-4-3-15(9)13-14-10-2-1-8(12(17)18)5-11(10)20-13/h1-2,5,9,16H,3-4,6-7H2,(H,17,18)
InChIKeyZXHFCABMEQALED-UHFFFAOYSA-N
XLogP0.72
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid (CID 116691705) is 2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3CCOCC3CO)oc2c1.
What is the InChIKey of 2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is ZXHFCABMEQALED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-6-9-7-19-4-3-15(9)13-14-10-2-1-8(12(17)18)5-11(10)20-13/h1-2,5,9,16H,3-4,6-7H2,(H,17,18).
What are the key properties of 2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid?
2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 278.26 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116691705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).