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

C9H12F3NO5 — CID 175322264

IUPAC2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1C[C@H]2C[C@@H]1CO2
InChIInChI=1S/C7H11NO3.C2HF3O2/c9-7(10)3-8-2-6-1-5(8)4-11-6;3-2(4,5)1(6)7/h5-6H,1-4H2,(H,9,10);(H,6,7)/t5-,6-;/m1./s1
InChIKeyNBBPYHVRFYLIGU-KGZKBUQUSA-N
MW271.19 g/mol
LogP0.18
Rot. Bonds2

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

2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 175322264) has the molecular formula C9H12F3NO5 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID175322264
Molecular FormulaC9H12F3NO5
Molecular Weight271.19 g/mol
Exact Mass271.07
IUPAC Name2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1C[C@H]2C[C@@H]1CO2
InChIInChI=1S/C7H11NO3.C2HF3O2/c9-7(10)3-8-2-6-1-5(8)4-11-6;3-2(4,5)1(6)7/h5-6H,1-4H2,(H,9,10);(H,6,7)/t5-,6-;/m1./s1
InChIKeyNBBPYHVRFYLIGU-KGZKBUQUSA-N
XLogP0.18
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 175322264) is 2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CN1C[C@H]2C[C@@H]1CO2.
What is the InChIKey of 2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NBBPYHVRFYLIGU-KGZKBUQUSA-N. The full InChI is InChI=1S/C7H11NO3.C2HF3O2/c9-7(10)3-8-2-6-1-5(8)4-11-6;3-2(4,5)1(6)7/h5-6H,1-4H2,(H,9,10);(H,6,7)/t5-,6-;/m1./s1.
What are the key properties of 2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 271.19 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175322264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).