benzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C23H18F3NO4 — CID 99985650

IUPACbenzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1[C@H]2C=C[C@@]3(CN(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]13)O2
InChIInChI=1S/C23H18F3NO4/c24-23(25,26)15-7-4-8-16(11-15)27-13-22-10-9-17(31-22)18(19(22)20(27)28)21(29)30-12-14-5-2-1-3-6-14/h1-11,17-19H,12-13H2/t17-,18-,19-,22+/m1/s1
InChIKeyVYTHPKMZKZLIDA-YXTQBTIXSA-N
MW429.39 g/mol
LogP3.74
Rot. Bonds4

About benzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

benzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 99985650) has the molecular formula C23H18F3NO4 and a molecular weight of 429.39 g/mol. Its IUPAC name is benzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID99985650
Molecular FormulaC23H18F3NO4
Molecular Weight429.39 g/mol
Exact Mass429.12
IUPAC Namebenzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1[C@H]2C=C[C@@]3(CN(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]13)O2
InChIInChI=1S/C23H18F3NO4/c24-23(25,26)15-7-4-8-16(11-15)27-13-22-10-9-17(31-22)18(19(22)20(27)28)21(29)30-12-14-5-2-1-3-6-14/h1-11,17-19H,12-13H2/t17-,18-,19-,22+/m1/s1
InChIKeyVYTHPKMZKZLIDA-YXTQBTIXSA-N
XLogP3.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

benzyl (1R,5R,6R,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124713985
benzyl (1R,5R,6S,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124713986
benzyl (1S,5R,6R,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1002223
benzyl (1R,5S,6R,7S)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 2036968
benzyl (1R,5S,6R,7S)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11893561
benzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6575571
benzyl (5S,6R,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 91653729
benzyl (1R,5S,6S,7S)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 2013055
benzyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 4640154
ethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163074797
benzyl (1S,5R,6S,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18555900
benzyl (1R,5R,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124714764

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of benzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 99985650) is benzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for benzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for benzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is O=C(OCc1ccccc1)[C@@H]1[C@H]2C=C[C@@]3(CN(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]13)O2.
What is the InChIKey of benzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is VYTHPKMZKZLIDA-YXTQBTIXSA-N. The full InChI is InChI=1S/C23H18F3NO4/c24-23(25,26)15-7-4-8-16(11-15)27-13-22-10-9-17(31-22)18(19(22)20(27)28)21(29)30-12-14-5-2-1-3-6-14/h1-11,17-19H,12-13H2/t17-,18-,19-,22+/m1/s1.
What are the key properties of benzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
benzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 429.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 99985650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).