(5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid

C20H29F3N2O4 — CID 155867006

IUPAC(5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)N1CCCC2(CCN2C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2.C2HF3O2/c1-13-14(11-15(22-13)17(2,3)4)16(21)20-9-6-7-18(12-20)8-10-19(18)5;3-2(4,5)1(6)7/h11H,6-10,12H2,1-5H3;(H,6,7)
InChIKeyJAIWRIDHWQGRDL-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.83
Rot. Bonds1

About (5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid

(5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155867006) has the molecular formula C20H29F3N2O4 and a molecular weight of 418.46 g/mol. Its IUPAC name is (5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155867006
Molecular FormulaC20H29F3N2O4
Molecular Weight418.46 g/mol
Exact Mass418.21
IUPAC Name(5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)N1CCCC2(CCN2C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2.C2HF3O2/c1-13-14(11-15(22-13)17(2,3)4)16(21)20-9-6-7-18(12-20)8-10-19(18)5;3-2(4,5)1(6)7/h11H,6-10,12H2,1-5H3;(H,6,7)
InChIKeyJAIWRIDHWQGRDL-UHFFFAOYSA-N
XLogP3.83
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5-tert-butyl-2-methylfuran-3-yl)-[1-(2-methoxyethyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone
CID 131679461
3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155867079
(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
(5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867909
(4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 155867549
2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155868357
(1-methyl-1,4-diazaspiro[5.5]undecan-4-yl)-(4-methyl-1H-pyrrol-3-yl)methanone
CID 126839749
tert-butyl 1-methyl-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 90236843
[5-(diethylaminomethyl)-2-methylfuran-3-yl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56910464
(2-fluorophenyl)-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155851704
(6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97195951
[1-(2-methylpropyl)-1,7-diazaspiro[4.4]nonan-7-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155839129

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid (CID 155867006) is (5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid is Cc1oc(C(C)(C)C)cc1C(=O)N1CCCC2(CCN2C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is JAIWRIDHWQGRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2.C2HF3O2/c1-13-14(11-15(22-13)17(2,3)4)16(21)20-9-6-7-18(12-20)8-10-19(18)5;3-2(4,5)1(6)7/h11H,6-10,12H2,1-5H3;(H,6,7).
What are the key properties of (5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid?
(5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 418.46 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2-methylfuran-3-yl)-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).