[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid

C8H12F3NO4 — CID 155347069

IUPAC[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC[C@@]12CN[C@@H](CO1)C2
InChIInChI=1S/C6H11NO2.C2HF3O2/c8-4-6-1-5(2-9-6)7-3-6;3-2(4,5)1(6)7/h5,7-8H,1-4H2;(H,6,7)/t5-,6-;/m1./s1
InChIKeyPESRDLKWTYRPCI-KGZKBUQUSA-N
MW243.18 g/mol
LogP-0.26
Rot. Bonds1

About [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid

[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 155347069) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID155347069
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC[C@@]12CN[C@@H](CO1)C2
InChIInChI=1S/C6H11NO2.C2HF3O2/c8-4-6-1-5(2-9-6)7-3-6;3-2(4,5)1(6)7/h5,7-8H,1-4H2;(H,6,7)/t5-,6-;/m1./s1
InChIKeyPESRDLKWTYRPCI-KGZKBUQUSA-N
XLogP-0.26
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-oxa-5-azabicyclo[2.2.1]heptan-1-ylmethanol;hydrochloride
CID 155892704
(7S)-5-oxa-2-azaspiro[3.4]octan-7-ol;2,2,2-trifluoroacetic acid
CID 146273108
5-azaspiro[2.3]hexane-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155822908
(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
CID 68824959
3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
CID 172915955
6-(difluoromethoxy)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 171397252
pyrrolidin-2-ylmethanol;2,2,2-trifluoroacetic acid
CID 159288961
2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride
CID 139026825
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
(1R,3S)-2-azatricyclo[3.3.1.13,7]decan-5-ol;2,2,2-trifluoroacetic acid
CID 175729321

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid (CID 155347069) is [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC[C@@]12CN[C@@H](CO1)C2.
What is the InChIKey of [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is PESRDLKWTYRPCI-KGZKBUQUSA-N. The full InChI is InChI=1S/C6H11NO2.C2HF3O2/c8-4-6-1-5(2-9-6)7-3-6;3-2(4,5)1(6)7/h5,7-8H,1-4H2;(H,6,7)/t5-,6-;/m1./s1.
What are the key properties of [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid?
[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 243.18 g/mol, XLogP of -0.26, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155347069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).