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

C12H19FN2O3 — CID 167387548

IUPAC[(E)-1-fluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESC/C(CF)=N\OC(=O)C1(C)CC(C(C)(C)C)=NO1
InChIInChI=1S/C12H19FN2O3/c1-8(7-13)14-17-10(16)12(5)6-9(15-18-12)11(2,3)4/h6-7H2,1-5H3/b14-8+
InChIKeyUQANDWBSUUALEH-RIYZIHGNSA-N
MW258.29 g/mol
LogP2.46
Rot. Bonds3

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

[(E)-1-fluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 167387548) has the molecular formula C12H19FN2O3 and a molecular weight of 258.29 g/mol. Its IUPAC name is [(E)-1-fluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-1-fluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID167387548
Molecular FormulaC12H19FN2O3
Molecular Weight258.29 g/mol
Exact Mass258.14
IUPAC Name[(E)-1-fluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESC/C(CF)=N\OC(=O)C1(C)CC(C(C)(C)C)=NO1
InChIInChI=1S/C12H19FN2O3/c1-8(7-13)14-17-10(16)12(5)6-9(15-18-12)11(2,3)4/h6-7H2,1-5H3/b14-8+
InChIKeyUQANDWBSUUALEH-RIYZIHGNSA-N
XLogP2.46
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of [(E)-1-fluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-1-fluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 167387548) is [(E)-1-fluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-1-fluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-1-fluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate is C/C(CF)=N\OC(=O)C1(C)CC(C(C)(C)C)=NO1.
What is the InChIKey of [(E)-1-fluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is UQANDWBSUUALEH-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H19FN2O3/c1-8(7-13)14-17-10(16)12(5)6-9(15-18-12)11(2,3)4/h6-7H2,1-5H3/b14-8+.
What are the key properties of [(E)-1-fluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
[(E)-1-fluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 258.29 g/mol, XLogP of 2.46, 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-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167387548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).