1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid

C19H31F3N2O6 — CID 155869325

IUPAC1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)CC1CCC2(COCCN(C(=O)CC3(O)CCC3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N2O4.C2HF3O2/c1-18(2)11-14-4-7-17(23-14)12-19(8-9-22-13-17)15(20)10-16(21)5-3-6-16;3-2(4,5)1(6)7/h14,21H,3-13H2,1-2H3;(H,6,7)
InChIKeyVVXLGXIJQGNGFJ-UHFFFAOYSA-N
MW440.46 g/mol
LogP1.26
Rot. Bonds4

About 1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid

1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155869325) has the molecular formula C19H31F3N2O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155869325
Molecular FormulaC19H31F3N2O6
Molecular Weight440.46 g/mol
Exact Mass440.21
IUPAC Name1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)CC1CCC2(COCCN(C(=O)CC3(O)CCC3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N2O4.C2HF3O2/c1-18(2)11-14-4-7-17(23-14)12-19(8-9-22-13-17)15(20)10-16(21)5-3-6-16;3-2(4,5)1(6)7/h14,21H,3-13H2,1-2H3;(H,6,7)
InChIKeyVVXLGXIJQGNGFJ-UHFFFAOYSA-N
XLogP1.26
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone
CID 97385846
1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone
CID 97385828
1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155835024
[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridazin-4-ylmethanone
CID 97451964
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131669528
[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone
CID 124818113
[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(6-methyl-3-pyridinyl)methanone
CID 97385823
[(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone
CID 124816715
[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone
CID 131642167
[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(2-methoxy-3-pyridinyl)methanone
CID 131672086
1-[2-[[furan-2-ylmethyl(methyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one
CID 131642573
N-(furan-2-ylmethyl)-N-methyl-1-(7-methylsulfonyl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methanamine;2,2,2-trifluoroacetic acid
CID 155848323

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid (CID 155869325) is 1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid is CN(C)CC1CCC2(COCCN(C(=O)CC3(O)CCC3)C2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VVXLGXIJQGNGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4.C2HF3O2/c1-18(2)11-14-4-7-17(23-14)12-19(8-9-22-13-17)15(20)10-16(21)5-3-6-16;3-2(4,5)1(6)7/h14,21H,3-13H2,1-2H3;(H,6,7).
What are the key properties of 1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid?
1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 440.46 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).