ethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid

C19H23F3N2O4 — CID 172806705

IUPACethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCCC12CC=C(c1cccnc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N2O2.C2HF3O2/c1-2-21-16(20)19-12-4-8-17(19)9-6-14(7-10-17)15-5-3-11-18-13-15;3-2(4,5)1(6)7/h3,5-6,11,13H,2,4,7-10,12H2,1H3;(H,6,7)
InChIKeyRPMRSUPQKNZFSK-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.27
Rot. Bonds2

About ethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid

ethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 172806705) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is ethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID172806705
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Nameethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCCC12CC=C(c1cccnc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N2O2.C2HF3O2/c1-2-21-16(20)19-12-4-8-17(19)9-6-14(7-10-17)15-5-3-11-18-13-15;3-2(4,5)1(6)7/h3,5-6,11,13H,2,4,7-10,12H2,1H3;(H,6,7)
InChIKeyRPMRSUPQKNZFSK-UHFFFAOYSA-N
XLogP4.27
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carbaldehyde
CID 143204892
9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155841882
1-ethyl-8-pyrazin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692393
ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid
CID 159414829
9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742380
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
(3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155852981
1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824811
ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 171695721
8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155848726
(5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155837081
(2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155845554

Frequently Asked Questions

What is the IUPAC name of ethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid (CID 172806705) is ethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)N1CCCC12CC=C(c1cccnc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is RPMRSUPQKNZFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.C2HF3O2/c1-2-21-16(20)19-12-4-8-17(19)9-6-14(7-10-17)15-5-3-11-18-13-15;3-2(4,5)1(6)7/h3,5-6,11,13H,2,4,7-10,12H2,1H3;(H,6,7).
What are the key properties of ethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 400.40 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-pyridin-3-yl-1-azaspiro[4.5]dec-7-ene-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172806705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).