5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C21H30F3NO5 — CID 155853740

IUPAC5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOCC1COCCC12CCN(Cc1ccc(OC)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29NO3.C2HF3O2/c1-21-14-17-15-23-12-9-19(17)7-10-20(11-8-19)13-16-3-5-18(22-2)6-4-16;3-2(4,5)1(6)7/h3-6,17H,7-15H2,1-2H3;(H,6,7)
InChIKeyCFRHIORHOQWYBS-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.59
Rot. Bonds5

About 5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155853740) has the molecular formula C21H30F3NO5 and a molecular weight of 433.47 g/mol. Its IUPAC name is 5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155853740
Molecular FormulaC21H30F3NO5
Molecular Weight433.47 g/mol
Exact Mass433.21
IUPAC Name5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOCC1COCCC12CCN(Cc1ccc(OC)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29NO3.C2HF3O2/c1-21-14-17-15-23-12-9-19(17)7-10-20(11-8-19)13-16-3-5-18(22-2)6-4-16;3-2(4,5)1(6)7/h3-6,17H,7-15H2,1-2H3;(H,6,7)
InChIKeyCFRHIORHOQWYBS-UHFFFAOYSA-N
XLogP3.59
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155847593
5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155847881
5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155854267
N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155834459
(5S)-5-(methoxymethyl)-9-[(5-methylfuran-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 97418481
(5S)-5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 97475433
2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155824417
1-[(5R)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone
CID 97418511
[(5R)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methoxyphenyl)methanone
CID 97418517
1-[(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
CID 97418516
(3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155835431
1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone
CID 74233798

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155853740) is 5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is COCC1COCCC12CCN(Cc1ccc(OC)cc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is CFRHIORHOQWYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3.C2HF3O2/c1-21-14-17-15-23-12-9-19(17)7-10-20(11-8-19)13-16-3-5-18(22-2)6-4-16;3-2(4,5)1(6)7/h3-6,17H,7-15H2,1-2H3;(H,6,7).
What are the key properties of 5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 433.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).