4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid

C17H25F3N2O4 — CID 155840703

IUPAC4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCOC1CC2(CCN(Cc3c(C)noc3C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2.C2HF3O2/c1-11-14(12(2)19-16-11)10-17-6-4-15(5-7-17)8-13(9-15)18-3;3-2(4,5)1(6)7/h13H,4-10H2,1-3H3;(H,6,7)
InChIKeyIJWLIJZAHPAINJ-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.32
Rot. Bonds3

About 4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid

4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 155840703) has the molecular formula C17H25F3N2O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID155840703
Molecular FormulaC17H25F3N2O4
Molecular Weight378.39 g/mol
Exact Mass378.18
IUPAC Name4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCOC1CC2(CCN(Cc3c(C)noc3C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2.C2HF3O2/c1-11-14(12(2)19-16-11)10-17-6-4-15(5-7-17)8-13(9-15)18-3;3-2(4,5)1(6)7/h13H,4-10H2,1-3H3;(H,6,7)
InChIKeyIJWLIJZAHPAINJ-UHFFFAOYSA-N
XLogP3.32
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155830653
8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155839229
3,5-dimethyl-4-[[8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1,2-oxazole;tris(2,2,2-trifluoroacetic acid)
CID 155835984
8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118744669
N-cyclopropyl-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118744022
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621937
1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
CID 155838434
(3aR,7aR)-N-cyclopropyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155868833
[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022640
3,5-dimethyl-4-[[4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 155862443
4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 171685867
3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155855146

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 155840703) is 4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid is COC1CC2(CCN(Cc3c(C)noc3C)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is IJWLIJZAHPAINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2.C2HF3O2/c1-11-14(12(2)19-16-11)10-17-6-4-15(5-7-17)8-13(9-15)18-3;3-2(4,5)1(6)7/h13H,4-10H2,1-3H3;(H,6,7).
What are the key properties of 4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 378.39 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).