2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid

C23H33F3N2O5 — CID 155853693

IUPAC2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCC2(CC1)CCN(Cc1ccoc1)CC2)N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O3.C2HF3O2/c24-20(23-10-13-25-14-11-23)15-18-1-4-21(5-2-18)6-8-22(9-7-21)16-19-3-12-26-17-19;3-2(4,5)1(6)7/h3,12,17-18H,1-2,4-11,13-16H2;(H,6,7)
InChIKeyBQPHVGAPMMRYSU-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.93
Rot. Bonds4

About 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid

2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155853693) has the molecular formula C23H33F3N2O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155853693
Molecular FormulaC23H33F3N2O5
Molecular Weight474.52 g/mol
Exact Mass474.23
IUPAC Name2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCC2(CC1)CCN(Cc1ccoc1)CC2)N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O3.C2HF3O2/c24-20(23-10-13-25-14-11-23)15-18-1-4-21(5-2-18)6-8-22(9-7-21)16-19-3-12-26-17-19;3-2(4,5)1(6)7/h3,12,17-18H,1-2,4-11,13-16H2;(H,6,7)
InChIKeyBQPHVGAPMMRYSU-UHFFFAOYSA-N
XLogP3.93
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155829320
2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 118743251
1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155842140
2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155847153
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 175649098
10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155832619
N-(cyclopropylmethyl)-8-(furan-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155850234
8-(furan-3-ylmethyl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847498
7-(furan-3-ylmethyl)-2-methyl-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155837734
[(3aS,8aR)-5-(furan-3-ylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841955
8-(furan-3-ylmethyl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155846044
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172900654

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid (CID 155853693) is 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid is O=C(CC1CCC2(CC1)CCN(Cc1ccoc1)CC2)N1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BQPHVGAPMMRYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3.C2HF3O2/c24-20(23-10-13-25-14-11-23)15-18-1-4-21(5-2-18)6-8-22(9-7-21)16-19-3-12-26-17-19;3-2(4,5)1(6)7/h3,12,17-18H,1-2,4-11,13-16H2;(H,6,7).
What are the key properties of 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid?
2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 474.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).