(3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H26F3NO5 — CID 155835431

IUPAC(3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC[C@]3(C[C@H](OC)CO3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25NO3.C2HF3O2/c1-19-15-6-4-14(5-7-15)11-18-9-3-8-17(13-18)10-16(20-2)12-21-17;3-2(4,5)1(6)7/h4-7,16H,3,8-13H2,1-2H3;(H,6,7)/t16-,17-;/m0./s1
InChIKeyXHDDOQKRPOEQOV-QJHJCNPRSA-N
MW405.41 g/mol
LogP3.10
Rot. Bonds4

About (3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

(3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155835431) has the molecular formula C19H26F3NO5 and a molecular weight of 405.41 g/mol. Its IUPAC name is (3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155835431
Molecular FormulaC19H26F3NO5
Molecular Weight405.41 g/mol
Exact Mass405.18
IUPAC Name(3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC[C@]3(C[C@H](OC)CO3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25NO3.C2HF3O2/c1-19-15-6-4-14(5-7-15)11-18-9-3-8-17(13-18)10-16(20-2)12-21-17;3-2(4,5)1(6)7/h4-7,16H,3,8-13H2,1-2H3;(H,6,7)/t16-,17-;/m0./s1
InChIKeyXHDDOQKRPOEQOV-QJHJCNPRSA-N
XLogP3.10
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-3-methoxy-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155828698
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
9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155863049
7-[(4-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155841234
5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155854267
3-methoxy-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155855672
2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155869013
7-[(4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829298
(5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829624
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171694988
(3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813764
N,N-dimethyl-2-[[(3R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
CID 155828495

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155835431) is (3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC[C@]3(C[C@H](OC)CO3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is XHDDOQKRPOEQOV-QJHJCNPRSA-N. The full InChI is InChI=1S/C17H25NO3.C2HF3O2/c1-19-15-6-4-14(5-7-15)11-18-9-3-8-17(13-18)10-16(20-2)12-21-17;3-2(4,5)1(6)7/h4-7,16H,3,8-13H2,1-2H3;(H,6,7)/t16-,17-;/m0./s1.
What are the key properties of (3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 405.41 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).