[(E)-butan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

C10H16N2O3 — CID 166651484

IUPAC[(E)-butan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC/C(C)=N/OC(=O)C1(C)CC(C)=NO1
InChIInChI=1S/C10H16N2O3/c1-5-7(2)11-14-9(13)10(4)6-8(3)12-15-10/h5-6H2,1-4H3/b11-7+
InChIKeyWPWFJZTZPYBKLH-YRNVUSSQSA-N
MW212.25 g/mol
LogP1.87
Rot. Bonds3

About [(E)-butan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

[(E)-butan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 166651484) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is [(E)-butan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-butan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID166651484
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name[(E)-butan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC/C(C)=N/OC(=O)C1(C)CC(C)=NO1
InChIInChI=1S/C10H16N2O3/c1-5-7(2)11-14-9(13)10(4)6-8(3)12-15-10/h5-6H2,1-4H3/b11-7+
InChIKeyWPWFJZTZPYBKLH-YRNVUSSQSA-N
XLogP1.87
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-Dimethyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 25220791
ethyl (5S)-3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 642426
[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651464
[(E)-1,1-difluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651465
[(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651695
[(E)-3-fluorobutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651696
[(E)-1-fluoropropan-2-ylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167387492
[(E)-1-fluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167387548
methyl 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 544674
ethyl 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 14921234
(R)-4,5-Dihydro-3,5-dimethyl-5-isoxazolecarboxylic acid methyl ester
CID 22213571
5-Isoxazolecarboxylic acid, 4,5-dihydro-3,5-dimethyl-, methyl ester, (S)-
CID 22213572

Frequently Asked Questions

What is the IUPAC name of [(E)-butan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-butan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (CID 166651484) is [(E)-butan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-butan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-butan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is CC/C(C)=N/OC(=O)C1(C)CC(C)=NO1.
What is the InChIKey of [(E)-butan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is WPWFJZTZPYBKLH-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-5-7(2)11-14-9(13)10(4)6-8(3)12-15-10/h5-6H2,1-4H3/b11-7+.
What are the key properties of [(E)-butan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
[(E)-butan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-butan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166651484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).