2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid

C10H14F3NO5 — CID 175383532

IUPAC2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1CC2CCC(C1)O2
InChIInChI=1S/C8H13NO3.C2HF3O2/c10-8(11)5-9-3-6-1-2-7(4-9)12-6;3-2(4,5)1(6)7/h6-7H,1-5H2,(H,10,11);(H,6,7)
InChIKeyPPTVAPYAQFNEGG-UHFFFAOYSA-N
MW285.22 g/mol
LogP0.57
Rot. Bonds2

About 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid

2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 175383532) has the molecular formula C10H14F3NO5 and a molecular weight of 285.22 g/mol. Its IUPAC name is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid
PubChem CID175383532
Molecular FormulaC10H14F3NO5
Molecular Weight285.22 g/mol
Exact Mass285.08
IUPAC Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1CC2CCC(C1)O2
InChIInChI=1S/C8H13NO3.C2HF3O2/c10-8(11)5-9-3-6-1-2-7(4-9)12-6;3-2(4,5)1(6)7/h6-7H,1-5H2,(H,10,11);(H,6,7)
InChIKeyPPTVAPYAQFNEGG-UHFFFAOYSA-N
XLogP0.57
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[2-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl] 2,2,2-trifluoroacetate
CID 156853979
2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 175322264
1,1,1-Trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol
CID 66371927
4,4,4-Trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid
CID 66372219
2-[Oxolan-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258603
2-[8-Oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266745
3,3,3-Trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid
CID 80997415
2-[(5-Methyloxolan-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 82839748
2-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid
CID 66391932
2-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;hydrochloride
CID 176955983
2-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetic acid
CID 66369337
Propan-2-yl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate
CID 66391346

Frequently Asked Questions

What is the IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid (CID 175383532) is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CN1CC2CCC(C1)O2.
What is the InChIKey of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PPTVAPYAQFNEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3.C2HF3O2/c10-8(11)5-9-3-6-1-2-7(4-9)12-6;3-2(4,5)1(6)7/h6-7H,1-5H2,(H,10,11);(H,6,7).
What are the key properties of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid?
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 285.22 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175383532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).