tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate

C16H20FNO3 — CID 135009249

IUPACtert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)OC(c2ccccc2)C1F
InChIInChI=1S/C16H20FNO3/c1-11-10-18(15(19)20-16(2,3)4)21-14(13(11)17)12-8-6-5-7-9-12/h5-9,13-14H,1,10H2,2-4H3
InChIKeyVAHCOKZBLUJXJI-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.80
Rot. Bonds1

About tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate

tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate (PubChem CID 135009249) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate
PubChem CID135009249
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Nametert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)OC(c2ccccc2)C1F
InChIInChI=1S/C16H20FNO3/c1-11-10-18(15(19)20-16(2,3)4)21-14(13(11)17)12-8-6-5-7-9-12/h5-9,13-14H,1,10H2,2-4H3
InChIKeyVAHCOKZBLUJXJI-UHFFFAOYSA-N
XLogP3.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate?
The IUPAC name of tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate (CID 135009249) is tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate?
The canonical SMILES for tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate is C=C1CN(C(=O)OC(C)(C)C)OC(c2ccccc2)C1F.
What is the InChIKey of tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate?
The InChIKey is VAHCOKZBLUJXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-11-10-18(15(19)20-16(2,3)4)21-14(13(11)17)12-8-6-5-7-9-12/h5-9,13-14H,1,10H2,2-4H3.
What are the key properties of tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate?
tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate is sourced from PubChem (CID 135009249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).