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

C17H19F3N2O6 — CID 155828302

IUPAC(1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1C[C@H]2C[C@H](C(=O)Nc3ccc4c(c3)OCO4)[C@@H](C1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N2O4.C2HF3O2/c1-17-6-10-5-11(14(7-17)21-10)15(18)16-9-2-3-12-13(4-9)20-8-19-12;3-2(4,5)1(6)7/h2-4,10-11,14H,5-8H2,1H3,(H,16,18);(H,6,7)/t10-,11+,14-;/m1./s1
InChIKeyWPGCGYRNNLIHJA-IAXZNNDLSA-N
MW404.34 g/mol
LogP1.71
Rot. Bonds2

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

(1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155828302) has the molecular formula C17H19F3N2O6 and a molecular weight of 404.34 g/mol. Its IUPAC name is (1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155828302
Molecular FormulaC17H19F3N2O6
Molecular Weight404.34 g/mol
Exact Mass404.12
IUPAC Name(1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1C[C@H]2C[C@H](C(=O)Nc3ccc4c(c3)OCO4)[C@@H](C1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N2O4.C2HF3O2/c1-17-6-10-5-11(14(7-17)21-10)15(18)16-9-2-3-12-13(4-9)20-8-19-12;3-2(4,5)1(6)7/h2-4,10-11,14H,5-8H2,1H3,(H,16,18);(H,6,7)/t10-,11+,14-;/m1./s1
InChIKeyWPGCGYRNNLIHJA-IAXZNNDLSA-N
XLogP1.71
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 133142631
(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133135752
(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133140833
N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155872027
1-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109143748
3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887460
(1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7047583
(1S,2S,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7079799
(1S,5R,6S)-3-N-methyl-6-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155547465
3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 146134401
N-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide
CID 3466512
1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea
CID 12876416

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155828302) is (1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-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-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is CN1C[C@H]2C[C@H](C(=O)Nc3ccc4c(c3)OCO4)[C@@H](C1)O2.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WPGCGYRNNLIHJA-IAXZNNDLSA-N. The full InChI is InChI=1S/C15H18N2O4.C2HF3O2/c1-17-6-10-5-11(14(7-17)21-10)15(18)16-9-2-3-12-13(4-9)20-8-19-12;3-2(4,5)1(6)7/h2-4,10-11,14H,5-8H2,1H3,(H,16,18);(H,6,7)/t10-,11+,14-;/m1./s1.
What are the key properties of (1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
(1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 404.34 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).