3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid

C12H13F5N2O3 — CID 175855242

IUPAC3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1c(C2[C@H]3CNC[C@@H]23)noc1C(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12F2N2O.C2HF3O2/c1-4-8(14-15-9(4)10(11)12)7-5-2-13-3-6(5)7;3-2(4,5)1(6)7/h5-7,10,13H,2-3H2,1H3;(H,6,7)/t5-,6+,7?;
InChIKeyXINPPMWNCBTLGI-VPEOJXMDSA-N
MW328.24 g/mol
LogP2.49
Rot. Bonds2

About 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid

3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 175855242) has the molecular formula C12H13F5N2O3 and a molecular weight of 328.24 g/mol. Its IUPAC name is 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID175855242
Molecular FormulaC12H13F5N2O3
Molecular Weight328.24 g/mol
Exact Mass328.08
IUPAC Name3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1c(C2[C@H]3CNC[C@@H]23)noc1C(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12F2N2O.C2HF3O2/c1-4-8(14-15-9(4)10(11)12)7-5-2-13-3-6(5)7;3-2(4,5)1(6)7/h5-7,10,13H,2-3H2,1H3;(H,6,7)/t5-,6+,7?;
InChIKeyXINPPMWNCBTLGI-VPEOJXMDSA-N
XLogP2.49
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-(3-Azabicyclo[3.1.0]hexan-1-yl)-4-methyl-5-(trifluoromethyl)-1,2-oxazole
CID 71250535
3-(3-Azabicyclo[3.1.0]hexan-1-yl)-4-methyl-5-(trifluoromethyl)-1,2-oxazole;hydrochloride
CID 162307641
Tert-butyl 6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520506
3-(3-Azabicyclo[3.1.0]hexan-6-yl)-5-(difluoromethyl)-4-methyl-1,2-oxazole
CID 167524477
[6-[5-(Difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
CID 168860960
3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-methyl-1,2-oxazole
CID 169736276
3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 175855141
3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N,N,5-trimethyl-1,2-oxazol-4-amine;2,2,2-trifluoroacetic acid
CID 175855268
tert-butyl (1S,5R)-6-[5-(difluoromethyl)-4-methyl-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175855315
(3R,4R)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pyrrolidine-3-carboxylic acid
CID 90129705
(4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclopentyl]-1,2-oxazol-3-yl]pyrrolidine-3-carboxylic acid;ethane
CID 144615117
3-(3-Azabicyclo[3.1.0]hexan-6-yl)-5-methyl-1,2-oxazole
CID 167524539

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-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-(difluoromethyl)-4-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 175855242) is 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-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-(difluoromethyl)-4-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-(difluoromethyl)-4-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is Cc1c(C2[C@H]3CNC[C@@H]23)noc1C(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is XINPPMWNCBTLGI-VPEOJXMDSA-N. The full InChI is InChI=1S/C10H12F2N2O.C2HF3O2/c1-4-8(14-15-9(4)10(11)12)7-5-2-13-3-6(5)7;3-2(4,5)1(6)7/h5-7,10,13H,2-3H2,1H3;(H,6,7)/t5-,6+,7?;.
What are the key properties of 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(difluoromethyl)-4-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 328.24 g/mol, XLogP of 2.49, 2 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-(difluoromethyl)-4-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175855242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).