(1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

C18H23F3N2O4 — CID 127021774

IUPAC(1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1C[C@@H]2CN(Cc3cccc(C)c3)C[C@H]1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2.C2HF3O2/c1-11-4-3-5-12(6-11)8-18-9-13-7-14(16(19)17-2)15(10-18)20-13;3-2(4,5)1(6)7/h3-6,13-15H,7-10H2,1-2H3,(H,17,19);(H,6,7)/t13-,14+,15-;/m1./s1
InChIKeyUSJZHFQMOJTSLI-USAYTKQKSA-N
MW388.39 g/mol
LogP1.96
Rot. Bonds3

About (1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

(1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127021774) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is (1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127021774
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name(1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1C[C@@H]2CN(Cc3cccc(C)c3)C[C@H]1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2.C2HF3O2/c1-11-4-3-5-12(6-11)8-18-9-13-7-14(16(19)17-2)15(10-18)20-13;3-2(4,5)1(6)7/h3-6,13-15H,7-10H2,1-2H3,(H,17,19);(H,6,7)/t13-,14+,15-;/m1./s1
InChIKeyUSJZHFQMOJTSLI-USAYTKQKSA-N
XLogP1.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 127021774) is (1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@H]1C[C@@H]2CN(Cc3cccc(C)c3)C[C@H]1O2.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is USJZHFQMOJTSLI-USAYTKQKSA-N. The full InChI is InChI=1S/C16H22N2O2.C2HF3O2/c1-11-4-3-5-12(6-11)8-18-9-13-7-14(16(19)17-2)15(10-18)20-13;3-2(4,5)1(6)7/h3-6,13-15H,7-10H2,1-2H3,(H,17,19);(H,6,7)/t13-,14+,15-;/m1./s1.
What are the key properties of (1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
(1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 388.39 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).