9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

C18H23F6N3O6 — CID 118746910

IUPAC9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCNC(=O)C12CCN(Cc1ccco1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2.2C2HF3O2/c1-16-9-6-15-13(18)14(16)4-7-17(8-5-14)11-12-3-2-10-19-12;2*3-2(4,5)1(6)7/h2-3,10H,4-9,11H2,1H3,(H,15,18);2*(H,6,7)
InChIKeyYCNBAGMXSCBLMX-UHFFFAOYSA-N
MW491.39 g/mol
LogP1.94
Rot. Bonds2

About 9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746910) has the molecular formula C18H23F6N3O6 and a molecular weight of 491.39 g/mol. Its IUPAC name is 9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746910
Molecular FormulaC18H23F6N3O6
Molecular Weight491.39 g/mol
Exact Mass491.15
IUPAC Name9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCNC(=O)C12CCN(Cc1ccco1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2.2C2HF3O2/c1-16-9-6-15-13(18)14(16)4-7-17(8-5-14)11-12-3-2-10-19-12;2*3-2(4,5)1(6)7/h2-3,10H,4-9,11H2,1H3,(H,15,18);2*(H,6,7)
InChIKeyYCNBAGMXSCBLMX-UHFFFAOYSA-N
XLogP1.94
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825272
8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155830504
8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155838715
[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155832672
8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155838684
1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid
CID 155826861
4-(dimethylamino)-1-(furan-2-ylmethyl)piperidine-4-carboxylic acid
CID 117011999
8-(furan-2-ylmethyl)-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746867
4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118745538
3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid
CID 155837639
9-(furan-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155841444
N-[7-(furan-2-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155845063

Frequently Asked Questions

What is the IUPAC name of 9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (CID 118746910) is 9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is CN1CCNC(=O)C12CCN(Cc1ccco1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YCNBAGMXSCBLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.2C2HF3O2/c1-16-9-6-15-13(18)14(16)4-7-17(8-5-14)11-12-3-2-10-19-12;2*3-2(4,5)1(6)7/h2-3,10H,4-9,11H2,1H3,(H,15,18);2*(H,6,7).
What are the key properties of 9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 491.39 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).