5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C21H30F3NO4 — CID 155843738

IUPAC5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOCC1COCCC12CCN(Cc1ccccc1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29NO2.C2HF3O2/c1-16-5-3-4-6-17(16)13-20-10-7-19(8-11-20)9-12-22-15-18(19)14-21-2;3-2(4,5)1(6)7/h3-6,18H,7-15H2,1-2H3;(H,6,7)
InChIKeySWTPCINDXBBTJR-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.89
Rot. Bonds4

About 5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155843738) has the molecular formula C21H30F3NO4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155843738
Molecular FormulaC21H30F3NO4
Molecular Weight417.47 g/mol
Exact Mass417.21
IUPAC Name5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOCC1COCCC12CCN(Cc1ccccc1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29NO2.C2HF3O2/c1-16-5-3-4-6-17(16)13-20-10-7-19(8-11-20)9-12-22-15-18(19)14-21-2;3-2(4,5)1(6)7/h3-6,18H,7-15H2,1-2H3;(H,6,7)
InChIKeySWTPCINDXBBTJR-UHFFFAOYSA-N
XLogP3.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Ethyl 1-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate
CID 764638
3-Methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743848
5-(Methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744254
ethyl (3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 764261
ethyl (3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 764263
Ethyl1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838301
{3-(3-Methoxypropyl)-1-[2-(trifluoromethyl)benzyl]-3-piperidinyl}methanol
CID 72894570
3-(3-Methoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 86283745
[(3R)-3-(3-methoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanol
CID 97134639
[(3S)-3-(3-methoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanol
CID 97134640
(5R)-9-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 97418527
(5S)-9-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 97418528

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155843738) is 5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is COCC1COCCC12CCN(Cc1ccccc1C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is SWTPCINDXBBTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2.C2HF3O2/c1-16-5-3-4-6-17(16)13-20-10-7-19(8-11-20)9-12-22-15-18(19)14-21-2;3-2(4,5)1(6)7/h3-6,18H,7-15H2,1-2H3;(H,6,7).
What are the key properties of 5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 417.47 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).