2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C23H32F6N2O6 — CID 155842456

IUPAC2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCC2(COCCN(CCc3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O2.2C2HF3O2/c1-22-13-11-21-10-8-19(16-21)15-20(12-14-23-17-19)9-7-18-5-3-2-4-6-18;2*3-2(4,5)1(6)7/h2-6H,7-17H2,1H3;2*(H,6,7)
InChIKeyYAMVXTILQHORFU-UHFFFAOYSA-N
MW546.51 g/mol
LogP3.17
Rot. Bonds6

About 2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155842456) has the molecular formula C23H32F6N2O6 and a molecular weight of 546.51 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155842456
Molecular FormulaC23H32F6N2O6
Molecular Weight546.51 g/mol
Exact Mass546.22
IUPAC Name2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCC2(COCCN(CCc3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O2.2C2HF3O2/c1-22-13-11-21-10-8-19(16-21)15-20(12-14-23-17-19)9-7-18-5-3-2-4-6-18;2*3-2(4,5)1(6)7/h2-6H,7-17H2,1H3;2*(H,6,7)
InChIKeyYAMVXTILQHORFU-UHFFFAOYSA-N
XLogP3.17
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-Methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 118745671
2-[(3-Fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118745929
10-[(3-Fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746843
10-[(3-Methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746845
10-Benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746957
1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 127021402
1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 127023487
4-[(1-Methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
CID 154886384
4-[3-(4-Fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid
CID 154886518
4-[2-(3-Phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
CID 154886692
(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155824407
(5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155828750

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155842456) is 2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is COCCN1CCC2(COCCN(CCc3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YAMVXTILQHORFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2.2C2HF3O2/c1-22-13-11-21-10-8-19(16-21)15-20(12-14-23-17-19)9-7-18-5-3-2-4-6-18;2*3-2(4,5)1(6)7/h2-6H,7-17H2,1H3;2*(H,6,7).
What are the key properties of 2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).