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

C13H21F3N2O4 — CID 155846807

IUPAC(1R,5S,6S)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)[C@H]1C[C@@H]2CNC[C@H]1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2O2.C2HF3O2/c1-7(2)4-13-11(14)9-3-8-5-12-6-10(9)15-8;3-2(4,5)1(6)7/h7-10,12H,3-6H2,1-2H3,(H,13,14);(H,6,7)/t8-,9+,10-;/m1./s1
InChIKeyFOSZYGQLIJCBCH-YMQJAAJZSA-N
MW326.32 g/mol
LogP0.77
Rot. Bonds3

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

(1R,5S,6S)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155846807) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is (1R,5S,6S)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S,6S)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155846807
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Name(1R,5S,6S)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)[C@H]1C[C@@H]2CNC[C@H]1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2O2.C2HF3O2/c1-7(2)4-13-11(14)9-3-8-5-12-6-10(9)15-8;3-2(4,5)1(6)7/h7-10,12H,3-6H2,1-2H3,(H,13,14);(H,6,7)/t8-,9+,10-;/m1./s1
InChIKeyFOSZYGQLIJCBCH-YMQJAAJZSA-N
XLogP0.77
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S,6S)-N,3-bis(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155846808
(1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127021929
(1R,5S,6S)-3-(cyclopropylmethyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155827861
6-oxa-3-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
CID 155294366
(1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155851330
(1S,5S,6R)-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780431
(1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155845034
N-methyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155832550
(1S,5R,6R)-6-N-(2-methylpropyl)-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 133139534
N-[(2S)-2-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 130839863
(1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133141488
(1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155545034

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S,6S)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155846807) is (1R,5S,6S)-N-(2-methylpropyl)-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-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S,6S)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CNC(=O)[C@H]1C[C@@H]2CNC[C@H]1O2.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S,6S)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FOSZYGQLIJCBCH-YMQJAAJZSA-N. The full InChI is InChI=1S/C11H20N2O2.C2HF3O2/c1-7(2)4-13-11(14)9-3-8-5-12-6-10(9)15-8;3-2(4,5)1(6)7/h7-10,12H,3-6H2,1-2H3,(H,13,14);(H,6,7)/t8-,9+,10-;/m1./s1.
What are the key properties of (1R,5S,6S)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
(1R,5S,6S)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 326.32 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).