3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one

C8H13NO3 — CID 67810982

IUPAC3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one
SMILESCC(C)(C)OCC1=NOC(=O)C1
InChIInChI=1S/C8H13NO3/c1-8(2,3)11-5-6-4-7(10)12-9-6/h4-5H2,1-3H3
InChIKeyYDXSUEFUOJLAAS-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.10
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one

3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one (PubChem CID 67810982) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one
PubChem CID67810982
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one
SMILESCC(C)(C)OCC1=NOC(=O)C1
InChIInChI=1S/C8H13NO3/c1-8(2,3)11-5-6-4-7(10)12-9-6/h4-5H2,1-3H3
InChIKeyYDXSUEFUOJLAAS-UHFFFAOYSA-N
XLogP1.10
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one
CID 11030252
2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3,4-oxadiazole
CID 131179232
3-tert-butyl-4H-1,2,4-oxadiazol-5-one;3-tert-butyl-4H-1,2-oxazol-5-one
CID 161206790
5-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole
CID 59305650
4-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazole
CID 139319977
5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 112603813
3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxane
CID 171453937
2-[(2-methylpropan-2-yl)oxymethyl]-4-propyl-1,3-oxazole-5-carboxylic acid
CID 114373124
3-cyclopentyl-4H-1,2-oxazol-5-one
CID 45099073
5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione
CID 157142632
[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone
CID 138004262
methyl 3-[(2-methylpropan-2-yl)oxymethyl]-5-propyl-1,2-oxazole-4-carboxylate
CID 69007477

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one (CID 67810982) is 3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one is CC(C)(C)OCC1=NOC(=O)C1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one?
The InChIKey is YDXSUEFUOJLAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2,3)11-5-6-4-7(10)12-9-6/h4-5H2,1-3H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one?
3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one has a molecular weight of 171.20 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one is sourced from PubChem (CID 67810982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).