(5-tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone

C8H11NO2 — CID 154018354

IUPAC(5-tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone
SMILES[2H]C(=O)c1ncoc1C(C)(C)C
InChIInChI=1S/C8H11NO2/c1-8(2,3)7-6(4-10)9-5-11-7/h4-5H,1-3H3/i4D
InChIKeyYTKKFBPSQPEMOP-QYKNYGDISA-N
MW154.19 g/mol
LogP1.78
Rot. Bonds1

About (5-tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone

(5-tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone (PubChem CID 154018354) has the molecular formula C8H11NO2 and a molecular weight of 154.19 g/mol. Its IUPAC name is (5-tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone.

Molecular Properties

Compound Name(5-tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone
PubChem CID154018354
Molecular FormulaC8H11NO2
Molecular Weight154.19 g/mol
Exact Mass154.09
IUPAC Name(5-tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone
SMILES[2H]C(=O)c1ncoc1C(C)(C)C
InChIInChI=1S/C8H11NO2/c1-8(2,3)7-6(4-10)9-5-11-7/h4-5H,1-3H3/i4D
InChIKeyYTKKFBPSQPEMOP-QYKNYGDISA-N
XLogP1.78
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-tert-butyl-1,3-oxazole-4-carboxylate
CID 21031491
5-(1,1-Dimethylethyl)-4-oxazolecarboxylic acid
CID 22055236
5-Cyclopropyl-1,3-oxazole-4-carbaldehyde
CID 82418589
5-Cyclobutyl-1,3-oxazole-4-carbaldehyde
CID 139022502
5-Tert-butyloxazole-4-carboxaldehyde
CID 21031488
1-(5-Methyloxazol-4-yl)ethanone
CID 58221331
5-Tert-butyl-4-(1-fluoroethyl)-1,3-oxazole
CID 146379103
5-Tert-butyl-4-(difluoromethyl)-1,3-oxazole
CID 153449492
5-(1-Fluorocyclopropyl)-1,3-oxazole-4-carbaldehyde
CID 156370090
4-Methyl-5-propan-2-yl-1,3-oxazole
CID 207288
4,5-Ditert-butyl-1,3-oxazole
CID 21040197
5-(2-Chloroethyl)-1,3-oxazole-4-carbaldehyde
CID 21435180

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone?
The IUPAC name of (5-tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone (CID 154018354) is (5-tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone.
What is the SMILES notation for (5-tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone?
The canonical SMILES for (5-tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone is [2H]C(=O)c1ncoc1C(C)(C)C.
What is the InChIKey of (5-tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone?
The InChIKey is YTKKFBPSQPEMOP-QYKNYGDISA-N. The full InChI is InChI=1S/C8H11NO2/c1-8(2,3)7-6(4-10)9-5-11-7/h4-5H,1-3H3/i4D.
What are the key properties of (5-tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone?
(5-tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone has a molecular weight of 154.19 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1,3-oxazol-4-yl)-deuteriomethanone is sourced from PubChem (CID 154018354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).