tert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate

C18H24FNO3 — CID 135009703

IUPACtert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate
SMILESC=C1[C@@H](C)N(C(=O)OC(C)(C)C)O[C@@H](c2ccccc2)[C@@]1(C)F
InChIInChI=1S/C18H24FNO3/c1-12-13(2)20(16(21)22-17(3,4)5)23-15(18(12,6)19)14-10-8-7-9-11-14/h7-11,13,15H,1H2,2-6H3/t13-,15+,18+/m1/s1
InChIKeyWKNLUSFDZZYORO-XUWXXGDYSA-N
MW321.39 g/mol
LogP4.58
Rot. Bonds1

About tert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate

tert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate (PubChem CID 135009703) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is tert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate
PubChem CID135009703
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Nametert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate
SMILESC=C1[C@@H](C)N(C(=O)OC(C)(C)C)O[C@@H](c2ccccc2)[C@@]1(C)F
InChIInChI=1S/C18H24FNO3/c1-12-13(2)20(16(21)22-17(3,4)5)23-15(18(12,6)19)14-10-8-7-9-11-14/h7-11,13,15H,1H2,2-6H3/t13-,15+,18+/m1/s1
InChIKeyWKNLUSFDZZYORO-XUWXXGDYSA-N
XLogP4.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 54.58
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 (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
The IUPAC name of tert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate (CID 135009703) is tert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
The canonical SMILES for tert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate is C=C1[C@@H](C)N(C(=O)OC(C)(C)C)O[C@@H](c2ccccc2)[C@@]1(C)F.
What is the InChIKey of tert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
The InChIKey is WKNLUSFDZZYORO-XUWXXGDYSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-12-13(2)20(16(21)22-17(3,4)5)23-15(18(12,6)19)14-10-8-7-9-11-14/h7-11,13,15H,1H2,2-6H3/t13-,15+,18+/m1/s1.
What are the key properties of tert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
tert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate has a molecular weight of 321.39 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate is sourced from PubChem (CID 135009703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).