(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;2,2,2-trifluoroacetic acid

C7H8F3NO4 — CID 175837383

IUPAC(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1O[C@@H]2CN[C@H]1C2
InChIInChI=1S/C5H7NO2.C2HF3O2/c7-5-4-1-3(8-5)2-6-4;3-2(4,5)1(6)7/h3-4,6H,1-2H2;(H,6,7)/t3-,4-;/m0./s1
InChIKeyOKCAJFTXVVCCOJ-MMALYQPHSA-N
MW227.14 g/mol
LogP-0.09
Rot. Bonds

About (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;2,2,2-trifluoroacetic acid

(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 175837383) has the molecular formula C7H8F3NO4 and a molecular weight of 227.14 g/mol. Its IUPAC name is (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;2,2,2-trifluoroacetic acid
PubChem CID175837383
Molecular FormulaC7H8F3NO4
Molecular Weight227.14 g/mol
Exact Mass227.04
IUPAC Name(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1O[C@@H]2CN[C@H]1C2
InChIInChI=1S/C5H7NO2.C2HF3O2/c7-5-4-1-3(8-5)2-6-4;3-2(4,5)1(6)7/h3-4,6H,1-2H2;(H,6,7)/t3-,4-;/m0./s1
InChIKeyOKCAJFTXVVCCOJ-MMALYQPHSA-N
XLogP-0.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;2,2,2-trifluoroacetic acid (CID 175837383) is (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1O[C@@H]2CN[C@H]1C2.
What is the InChIKey of (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is OKCAJFTXVVCCOJ-MMALYQPHSA-N. The full InChI is InChI=1S/C5H7NO2.C2HF3O2/c7-5-4-1-3(8-5)2-6-4;3-2(4,5)1(6)7/h3-4,6H,1-2H2;(H,6,7)/t3-,4-;/m0./s1.
What are the key properties of (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;2,2,2-trifluoroacetic acid?
(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 227.14 g/mol, XLogP of -0.09, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175837383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).