10-(1,3-benzodioxol-5-ylmethyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C21H26F6N2O7 — CID 118745673

IUPAC10-(1,3-benzodioxol-5-ylmethyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(COCCN(Cc3ccc4c(c3)OCO4)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3.2C2HF3O2/c1-18-5-4-17(10-18)11-19(6-7-20-12-17)9-14-2-3-15-16(8-14)22-13-21-15;2*3-2(4,5)1(6)7/h2-3,8H,4-7,9-13H2,1H3;2*(H,6,7)
InChIKeyNHVXLDLZBKOJTA-UHFFFAOYSA-N
MW532.43 g/mol
LogP2.84
Rot. Bonds2

About 10-(1,3-benzodioxol-5-ylmethyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

10-(1,3-benzodioxol-5-ylmethyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745673) has the molecular formula C21H26F6N2O7 and a molecular weight of 532.43 g/mol. Its IUPAC name is 10-(1,3-benzodioxol-5-ylmethyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name10-(1,3-benzodioxol-5-ylmethyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745673
Molecular FormulaC21H26F6N2O7
Molecular Weight532.43 g/mol
Exact Mass532.16
IUPAC Name10-(1,3-benzodioxol-5-ylmethyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(COCCN(Cc3ccc4c(c3)OCO4)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3.2C2HF3O2/c1-18-5-4-17(10-18)11-19(6-7-20-12-17)9-14-2-3-15-16(8-14)22-13-21-15;2*3-2(4,5)1(6)7/h2-3,8H,4-7,9-13H2,1H3;2*(H,6,7)
InChIKeyNHVXLDLZBKOJTA-UHFFFAOYSA-N
XLogP2.84
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-(1,3-benzodioxol-5-ylmethyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 10-(1,3-benzodioxol-5-ylmethyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118745673) is 10-(1,3-benzodioxol-5-ylmethyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 10-(1,3-benzodioxol-5-ylmethyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 10-(1,3-benzodioxol-5-ylmethyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is CN1CCC2(COCCN(Cc3ccc4c(c3)OCO4)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 10-(1,3-benzodioxol-5-ylmethyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NHVXLDLZBKOJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.2C2HF3O2/c1-18-5-4-17(10-18)11-19(6-7-20-12-17)9-14-2-3-15-16(8-14)22-13-21-15;2*3-2(4,5)1(6)7/h2-3,8H,4-7,9-13H2,1H3;2*(H,6,7).
What are the key properties of 10-(1,3-benzodioxol-5-ylmethyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
10-(1,3-benzodioxol-5-ylmethyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.43 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-benzodioxol-5-ylmethyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).