5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid

C18H22F3NO6 — CID 155861908

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
SMILESCOC1C2CCC1N(Cc1ccc3c(c1)OCO3)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21NO4.C2HF3O2/c1-18-16-12-3-5-14(16)19-7-6-17(12)9-11-2-4-13-15(8-11)21-10-20-13;3-2(4,5)1(6)7/h2,4,8,12,14,16H,3,5-7,9-10H2,1H3;(H,6,7)
InChIKeyUCZDRNPPKHKGEM-UHFFFAOYSA-N
MW405.37 g/mol
LogP2.43
Rot. Bonds3

About 5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid

5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155861908) has the molecular formula C18H22F3NO6 and a molecular weight of 405.37 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
PubChem CID155861908
Molecular FormulaC18H22F3NO6
Molecular Weight405.37 g/mol
Exact Mass405.14
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
SMILESCOC1C2CCC1N(Cc1ccc3c(c1)OCO3)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21NO4.C2HF3O2/c1-18-16-12-3-5-14(16)19-7-6-17(12)9-11-2-4-13-15(8-11)21-10-20-13;3-2(4,5)1(6)7/h2,4,8,12,14,16H,3,5-7,9-10H2,1H3;(H,6,7)
InChIKeyUCZDRNPPKHKGEM-UHFFFAOYSA-N
XLogP2.43
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155828758
(1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98811884
5-[(3,4-difluorophenyl)methyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131643381
(3aR,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022303
(2R,3aS,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843414
5-[(1-methylpyrazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155842038
(3aR,5R,7aR)-1-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461722
5-(furan-3-ylmethyl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155854612
(4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155829418
8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155833070
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 155866769

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid (CID 155861908) is 5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid is COC1C2CCC1N(Cc1ccc3c(c1)OCO3)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is UCZDRNPPKHKGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4.C2HF3O2/c1-18-16-12-3-5-14(16)19-7-6-17(12)9-11-2-4-13-15(8-11)21-10-20-13;3-2(4,5)1(6)7/h2,4,8,12,14,16H,3,5-7,9-10H2,1H3;(H,6,7).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid?
5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 405.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).