2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C21H31F3N2O4 — CID 155829320

IUPAC2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CC1CCC2(CC1)CCN(Cc1ccoc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O2.C2HF3O2/c1-20(2)18(22)13-16-3-6-19(7-4-16)8-10-21(11-9-19)14-17-5-12-23-15-17;3-2(4,5)1(6)7/h5,12,15-16H,3-4,6-11,13-14H2,1-2H3;(H,6,7)
InChIKeyUOMVUSRZNWQBEJ-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.16
Rot. Bonds4

About 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155829320) has the molecular formula C21H31F3N2O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155829320
Molecular FormulaC21H31F3N2O4
Molecular Weight432.48 g/mol
Exact Mass432.22
IUPAC Name2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CC1CCC2(CC1)CCN(Cc1ccoc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O2.C2HF3O2/c1-20(2)18(22)13-16-3-6-19(7-4-16)8-10-21(11-9-19)14-17-5-12-23-15-17;3-2(4,5)1(6)7/h5,12,15-16H,3-4,6-11,13-14H2,1-2H3;(H,6,7)
InChIKeyUOMVUSRZNWQBEJ-UHFFFAOYSA-N
XLogP4.16
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155829320) is 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CC1CCC2(CC1)CCN(Cc1ccoc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is UOMVUSRZNWQBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2.C2HF3O2/c1-20(2)18(22)13-16-3-6-19(7-4-16)8-10-21(11-9-19)14-17-5-12-23-15-17;3-2(4,5)1(6)7/h5,12,15-16H,3-4,6-11,13-14H2,1-2H3;(H,6,7).
What are the key properties of 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 432.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).