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

C9H13FN2O3 — CID 166651695

IUPAC[(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC1=NOC(C)(C(=O)O/N=C(\C)CF)C1
InChIInChI=1S/C9H13FN2O3/c1-6-4-9(3,15-12-6)8(13)14-11-7(2)5-10/h4-5H2,1-3H3/b11-7+
InChIKeyNAKRZIRNJRPVDD-YRNVUSSQSA-N
MW216.21 g/mol
LogP1.43
Rot. Bonds3

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

[(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 166651695) has the molecular formula C9H13FN2O3 and a molecular weight of 216.21 g/mol. Its IUPAC name is [(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID166651695
Molecular FormulaC9H13FN2O3
Molecular Weight216.21 g/mol
Exact Mass216.09
IUPAC Name[(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC1=NOC(C)(C(=O)O/N=C(\C)CF)C1
InChIInChI=1S/C9H13FN2O3/c1-6-4-9(3,15-12-6)8(13)14-11-7(2)5-10/h4-5H2,1-3H3/b11-7+
InChIKeyNAKRZIRNJRPVDD-YRNVUSSQSA-N
XLogP1.43
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 51.43
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'}

Analyze [(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (CID 166651695) is [(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is CC1=NOC(C)(C(=O)O/N=C(\C)CF)C1.
What is the InChIKey of [(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is NAKRZIRNJRPVDD-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H13FN2O3/c1-6-4-9(3,15-12-6)8(13)14-11-7(2)5-10/h4-5H2,1-3H3/b11-7+.
What are the key properties of [(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
[(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 216.21 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166651695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).