[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate

C28H36F3NO7 — CID 10415286

IUPAC[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate
SMILESC[N+]1(CCOCc2ccccc2)CCC(OC(=O)C(O)(c2ccco2)C2CCCCC2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H36NO5.C2HF3O2/c1-27(16-18-30-20-21-9-4-2-5-10-21)15-14-23(19-27)32-25(28)26(29,24-13-8-17-31-24)22-11-6-3-7-12-22;3-2(4,5)1(6)7/h2,4-5,8-10,13,17,22-23,29H,3,6-7,11-12,14-16,18-20H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyXWBBJXDVOGDBCP-UHFFFAOYSA-M
MW555.59 g/mol
LogP3.33
Rot. Bonds9

About [1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate

[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate (PubChem CID 10415286) has the molecular formula C28H36F3NO7 and a molecular weight of 555.59 g/mol. Its IUPAC name is [1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate
PubChem CID10415286
Molecular FormulaC28H36F3NO7
Molecular Weight555.59 g/mol
Exact Mass555.24
IUPAC Name[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate
SMILESC[N+]1(CCOCc2ccccc2)CCC(OC(=O)C(O)(c2ccco2)C2CCCCC2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H36NO5.C2HF3O2/c1-27(16-18-30-20-21-9-4-2-5-10-21)15-14-23(19-27)32-25(28)26(29,24-13-8-17-31-24)22-11-6-3-7-12-22;3-2(4,5)1(6)7/h2,4-5,8-10,13,17,22-23,29H,3,6-7,11-12,14-16,18-20H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyXWBBJXDVOGDBCP-UHFFFAOYSA-M
XLogP3.33
TPSA109.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate
CID 10209475
[(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 91043347
2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 24822480
methyl 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate
CID 66958994
[1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69478317
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 21356427
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928
[(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate
CID 86602260
[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11597081
[1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 66902412
[(1S,3S)-1-(2-methoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 87330319
[(1R)-1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11611843

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate?
The IUPAC name of [1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate (CID 10415286) is [1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate.
What is the SMILES notation for [1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate?
The canonical SMILES for [1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate is C[N+]1(CCOCc2ccccc2)CCC(OC(=O)C(O)(c2ccco2)C2CCCCC2)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of [1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate?
The InChIKey is XWBBJXDVOGDBCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H36NO5.C2HF3O2/c1-27(16-18-30-20-21-9-4-2-5-10-21)15-14-23(19-27)32-25(28)26(29,24-13-8-17-31-24)22-11-6-3-7-12-22;3-2(4,5)1(6)7/h2,4-5,8-10,13,17,22-23,29H,3,6-7,11-12,14-16,18-20H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of [1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate?
[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate has a molecular weight of 555.59 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 10415286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).