3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid

C11H13F3N2O3 — CID 175855141

IUPAC3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1cc(C2[C@H]3CNC[C@@H]23)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12N2O.C2HF3O2/c1-5-2-8(11-12-5)9-6-3-10-4-7(6)9;3-2(4,5)1(6)7/h2,6-7,9-10H,3-4H2,1H3;(H,6,7)/t6-,7+,9?;
InChIKeyPJJDCCRBCWJNCF-URFCNKPMSA-N
MW278.23 g/mol
LogP1.55
Rot. Bonds1

About 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid

3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 175855141) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID175855141
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1cc(C2[C@H]3CNC[C@@H]23)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12N2O.C2HF3O2/c1-5-2-8(11-12-5)9-6-3-10-4-7(6)9;3-2(4,5)1(6)7/h2,6-7,9-10H,3-4H2,1H3;(H,6,7)/t6-,7+,9?;
InChIKeyPJJDCCRBCWJNCF-URFCNKPMSA-N
XLogP1.55
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 175855141) is 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is Cc1cc(C2[C@H]3CNC[C@@H]23)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is PJJDCCRBCWJNCF-URFCNKPMSA-N. The full InChI is InChI=1S/C9H12N2O.C2HF3O2/c1-5-2-8(11-12-5)9-6-3-10-4-7(6)9;3-2(4,5)1(6)7/h2,6-7,9-10H,3-4H2,1H3;(H,6,7)/t6-,7+,9?;.
What are the key properties of 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 278.23 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175855141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).