(4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H28F3NO4 — CID 127022956

IUPAC(4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOC[C@H]1CCC[C@]12CN(CCc1ccccc1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27NO2.C2HF3O2/c1-20-14-17-8-5-10-18(17)15-19(12-13-21-18)11-9-16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-4,6-7,17H,5,8-15H2,1H3;(H,6,7)/t17-,18+;/m1./s1
InChIKeyYYDHMIBQJGBWCC-URBRKQAFSA-N
MW403.44 g/mol
LogP3.38
Rot. Bonds5

About (4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

(4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 127022956) has the molecular formula C20H28F3NO4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID127022956
Molecular FormulaC20H28F3NO4
Molecular Weight403.44 g/mol
Exact Mass403.20
IUPAC Name(4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOC[C@H]1CCC[C@]12CN(CCc1ccccc1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27NO2.C2HF3O2/c1-20-14-17-8-5-10-18(17)15-19(12-13-21-18)11-9-16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-4,6-7,17H,5,8-15H2,1H3;(H,6,7)/t17-,18+;/m1./s1
InChIKeyYYDHMIBQJGBWCC-URBRKQAFSA-N
XLogP3.38
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;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

(4S,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97386025
(4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97451729
(4S,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127021754
(4S,5S)-9-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97375098
(4S,5S)-4-(ethoxymethyl)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane
CID 97375127
2-[[(4R,5R)-9-[(3-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine
CID 97451742
2-[[(4R,5R)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine
CID 98776875
2-[[(4S,5S)-9-[(3-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine
CID 124803118
2-[[(4S,5S)-9-[(4-fluorophenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]-N,N-dimethylethanamine
CID 124805571
3-Methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154887619
(3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
CID 155825322
(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
CID 155830131

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 127022956) is (4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COC[C@H]1CCC[C@]12CN(CCc1ccccc1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is YYDHMIBQJGBWCC-URBRKQAFSA-N. The full InChI is InChI=1S/C18H27NO2.C2HF3O2/c1-20-14-17-8-5-10-18(17)15-19(12-13-21-18)11-9-16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-4,6-7,17H,5,8-15H2,1H3;(H,6,7)/t17-,18+;/m1./s1.
What are the key properties of (4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 403.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(methoxymethyl)-9-(2-phenylethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).