[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid

C21H30F3N3O5 — CID 155855870

IUPAC[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCCC12CCN(C(=O)C1CCCO1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3.C2HF3O2/c1-14-16(15(2)25-20-14)13-22-9-4-6-19(22)7-10-21(11-8-19)18(23)17-5-3-12-24-17;3-2(4,5)1(6)7/h17H,3-13H2,1-2H3;(H,6,7)
InChIKeyFOCOTWZIKOZBSQ-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.06
Rot. Bonds3

About [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid

[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155855870) has the molecular formula C21H30F3N3O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155855870
Molecular FormulaC21H30F3N3O5
Molecular Weight461.48 g/mol
Exact Mass461.21
IUPAC Name[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCCC12CCN(C(=O)C1CCCO1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3.C2HF3O2/c1-14-16(15(2)25-20-14)13-22-9-4-6-19(22)7-10-21(11-8-19)18(23)17-5-3-12-24-17;3-2(4,5)1(6)7/h17H,3-13H2,1-2H3;(H,6,7)
InChIKeyFOCOTWZIKOZBSQ-UHFFFAOYSA-N
XLogP3.06
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
[1-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155868249
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 131658459
(5-chloro-2-fluorophenyl)-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867077
[1-[2-(dimethylamino)ethyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone
CID 134070329
[(2S,3aS,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155835328
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
(3,5-dimethyl-1,2-oxazol-4-yl)-[1-(oxolan-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-9-yl]methanone
CID 131679299
9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155867686
(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021429
[(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone;2,2,2-trifluoroacetic acid
CID 155835582
[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833466

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155855870) is [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CCCC12CCN(C(=O)C1CCCO1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FOCOTWZIKOZBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.C2HF3O2/c1-14-16(15(2)25-20-14)13-22-9-4-6-19(22)7-10-21(11-8-19)18(23)17-5-3-12-24-17;3-2(4,5)1(6)7/h17H,3-13H2,1-2H3;(H,6,7).
What are the key properties of [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid?
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 461.48 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).