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

C17H22FNO3 — CID 135009709

IUPACtert-butyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)O[C@@H](c2ccccc2)[C@]1(C)F
InChIInChI=1S/C17H22FNO3/c1-12-11-19(15(20)21-16(2,3)4)22-14(17(12,5)18)13-9-7-6-8-10-13/h6-10,14H,1,11H2,2-5H3/t14-,17+/m0/s1
InChIKeyBVEXKOIDWPYCDF-WMLDXEAASA-N
MW307.37 g/mol
LogP4.19
Rot. Bonds1

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

tert-butyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate (PubChem CID 135009709) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
PubChem CID135009709
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nametert-butyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)O[C@@H](c2ccccc2)[C@]1(C)F
InChIInChI=1S/C17H22FNO3/c1-12-11-19(15(20)21-16(2,3)4)22-14(17(12,5)18)13-9-7-6-8-10-13/h6-10,14H,1,11H2,2-5H3/t14-,17+/m0/s1
InChIKeyBVEXKOIDWPYCDF-WMLDXEAASA-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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Related Compounds

(5-Aminopentyl)(phenylmethoxy)carbamic acid tert-butyl ester
CID 10979777
tert-Butyl 4-(benzyloxy)piperidine-1-carboxylate
CID 11694980
Benzyl 1,2-oxazinane-2-carboxylate
CID 117988953
Tert-butyl 5-(allyloxy)pentyl(benzyloxy)carbamate
CID 44825450
tert-butyl (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11392581
Tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009249
(E)-1-[(5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one
CID 135009251
tert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009703
benzyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009705
(E)-1-[(3R,5R,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinan-2-yl]-3-phenylprop-2-en-1-one
CID 135009707
tert-butyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009708
benzyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009750

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
The IUPAC name of tert-butyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate (CID 135009709) is tert-butyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate.
What is the SMILES notation for tert-butyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
The canonical SMILES for tert-butyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate is C=C1CN(C(=O)OC(C)(C)C)O[C@@H](c2ccccc2)[C@]1(C)F.
What is the InChIKey of tert-butyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
The InChIKey is BVEXKOIDWPYCDF-WMLDXEAASA-N. The full InChI is InChI=1S/C17H22FNO3/c1-12-11-19(15(20)21-16(2,3)4)22-14(17(12,5)18)13-9-7-6-8-10-13/h6-10,14H,1,11H2,2-5H3/t14-,17+/m0/s1.
What are the key properties of tert-butyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
tert-butyl (5R,6S)-5-fluoro-5-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 (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate is sourced from PubChem (CID 135009709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).