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

C21H22FNO3 — CID 135009705

IUPACbenzyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate
SMILESC=C1[C@@H](C)N(C(=O)OCc2ccccc2)O[C@@H](c2ccccc2)[C@@]1(C)F
InChIInChI=1S/C21H22FNO3/c1-15-16(2)23(20(24)25-14-17-10-6-4-7-11-17)26-19(21(15,3)22)18-12-8-5-9-13-18/h4-13,16,19H,1,14H2,2-3H3/t16-,19+,21+/m1/s1
InChIKeyNTJDJKMPPIQJCM-PBEJRMEISA-N
MW355.41 g/mol
LogP4.98
Rot. Bonds3

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

benzyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate (PubChem CID 135009705) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is benzyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate
PubChem CID135009705
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Namebenzyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate
SMILESC=C1[C@@H](C)N(C(=O)OCc2ccccc2)O[C@@H](c2ccccc2)[C@@]1(C)F
InChIInChI=1S/C21H22FNO3/c1-15-16(2)23(20(24)25-14-17-10-6-4-7-11-17)26-19(21(15,3)22)18-12-8-5-9-13-18/h4-13,16,19H,1,14H2,2-3H3/t16-,19+,21+/m1/s1
InChIKeyNTJDJKMPPIQJCM-PBEJRMEISA-N
XLogP4.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.98
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-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
The IUPAC name of benzyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate (CID 135009705) is benzyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate.
What is the SMILES notation for benzyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
The canonical SMILES for benzyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate is C=C1[C@@H](C)N(C(=O)OCc2ccccc2)O[C@@H](c2ccccc2)[C@@]1(C)F.
What is the InChIKey of benzyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
The InChIKey is NTJDJKMPPIQJCM-PBEJRMEISA-N. The full InChI is InChI=1S/C21H22FNO3/c1-15-16(2)23(20(24)25-14-17-10-6-4-7-11-17)26-19(21(15,3)22)18-12-8-5-9-13-18/h4-13,16,19H,1,14H2,2-3H3/t16-,19+,21+/m1/s1.
What are the key properties of benzyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate?
benzyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate has a molecular weight of 355.41 g/mol, XLogP of 4.98, 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-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate is sourced from PubChem (CID 135009705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).