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

C17H22FNO3 — CID 135009752

IUPACtert-butyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
SMILESC=C1[C@@H](C)N(C(=O)OC(C)(C)C)O[C@@H](c2ccccc2)[C@H]1F
InChIInChI=1S/C17H22FNO3/c1-11-12(2)19(16(20)21-17(3,4)5)22-15(14(11)18)13-9-7-6-8-10-13/h6-10,12,14-15H,1H2,2-5H3/t12-,14+,15+/m1/s1
InChIKeyJMQMWUBNTASDIF-SNPRPXQTSA-N
MW307.37 g/mol
LogP4.19
Rot. Bonds1

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

tert-butyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate (PubChem CID 135009752) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
PubChem CID135009752
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nametert-butyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
SMILESC=C1[C@@H](C)N(C(=O)OC(C)(C)C)O[C@@H](c2ccccc2)[C@H]1F
InChIInChI=1S/C17H22FNO3/c1-11-12(2)19(16(20)21-17(3,4)5)22-15(14(11)18)13-9-7-6-8-10-13/h6-10,12,14-15H,1H2,2-5H3/t12-,14+,15+/m1/s1
InChIKeyJMQMWUBNTASDIF-SNPRPXQTSA-N
XLogP4.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.19
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-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
The IUPAC name of tert-butyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate (CID 135009752) is tert-butyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
The canonical SMILES for tert-butyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate is C=C1[C@@H](C)N(C(=O)OC(C)(C)C)O[C@@H](c2ccccc2)[C@H]1F.
What is the InChIKey of tert-butyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
The InChIKey is JMQMWUBNTASDIF-SNPRPXQTSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-11-12(2)19(16(20)21-17(3,4)5)22-15(14(11)18)13-9-7-6-8-10-13/h6-10,12,14-15H,1H2,2-5H3/t12-,14+,15+/m1/s1.
What are the key properties of tert-butyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
tert-butyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 4.19, 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-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate is sourced from PubChem (CID 135009752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).