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

C20H20FNO3 — CID 135009753

IUPACbenzyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
SMILESC=C1[C@@H](C)N(C(=O)OCc2ccccc2)O[C@@H](c2ccccc2)[C@H]1F
InChIInChI=1S/C20H20FNO3/c1-14-15(2)22(20(23)24-13-16-9-5-3-6-10-16)25-19(18(14)21)17-11-7-4-8-12-17/h3-12,15,18-19H,1,13H2,2H3/t15-,18+,19+/m1/s1
InChIKeyVOCOPHHVUIWBTO-MNEFBYGVSA-N
MW341.38 g/mol
LogP4.59
Rot. Bonds3

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

benzyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate (PubChem CID 135009753) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is benzyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
PubChem CID135009753
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Namebenzyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
SMILESC=C1[C@@H](C)N(C(=O)OCc2ccccc2)O[C@@H](c2ccccc2)[C@H]1F
InChIInChI=1S/C20H20FNO3/c1-14-15(2)22(20(23)24-13-16-9-5-3-6-10-16)25-19(18(14)21)17-11-7-4-8-12-17/h3-12,15,18-19H,1,13H2,2H3/t15-,18+,19+/m1/s1
InChIKeyVOCOPHHVUIWBTO-MNEFBYGVSA-N
XLogP4.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.59
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 benzyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
The IUPAC name of benzyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate (CID 135009753) is benzyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate.
What is the SMILES notation for benzyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
The canonical SMILES for benzyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate is C=C1[C@@H](C)N(C(=O)OCc2ccccc2)O[C@@H](c2ccccc2)[C@H]1F.
What is the InChIKey of benzyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
The InChIKey is VOCOPHHVUIWBTO-MNEFBYGVSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-14-15(2)22(20(23)24-13-16-9-5-3-6-10-16)25-19(18(14)21)17-11-7-4-8-12-17/h3-12,15,18-19H,1,13H2,2H3/t15-,18+,19+/m1/s1.
What are the key properties of benzyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
benzyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate has a molecular weight of 341.38 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate is sourced from PubChem (CID 135009753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).