[4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate

C8H13NO4 — CID 89115911

IUPAC[4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate
SMILESCC(=O)OCC1(CO)COC(C)=N1
InChIInChI=1S/C8H13NO4/c1-6-9-8(3-10,4-12-6)5-13-7(2)11/h10H,3-5H2,1-2H3
InChIKeyZQILTRXOJIHAFS-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.27
Rot. Bonds3

About [4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate

[4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate (PubChem CID 89115911) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate
PubChem CID89115911
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name[4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate
SMILESCC(=O)OCC1(CO)COC(C)=N1
InChIInChI=1S/C8H13NO4/c1-6-9-8(3-10,4-12-6)5-13-7(2)11/h10H,3-5H2,1-2H3
InChIKeyZQILTRXOJIHAFS-UHFFFAOYSA-N
XLogP-0.27
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate?
The IUPAC name of [4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate (CID 89115911) is [4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate.
What is the SMILES notation for [4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate?
The canonical SMILES for [4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate is CC(=O)OCC1(CO)COC(C)=N1.
What is the InChIKey of [4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate?
The InChIKey is ZQILTRXOJIHAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-6-9-8(3-10,4-12-6)5-13-7(2)11/h10H,3-5H2,1-2H3.
What are the key properties of [4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate?
[4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate has a molecular weight of 187.19 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate is sourced from PubChem (CID 89115911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).