[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate

C20H25BrF3NO4 — CID 135237420

IUPAC[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(Br)C3)C(F)(F)F)cc1
InChIInChI=1S/C20H25BrF3NO4/c1-27-16-4-2-14(3-5-16)12-28-13-17(20(22,23)24)29-18(26)25-8-6-19(7-9-25)10-15(21)11-19/h2-5,15,17H,6-13H2,1H3/t17-/m1/s1
InChIKeyFNYYUQOWNWQANZ-QGZVFWFLSA-N
MW480.32 g/mol
LogP4.92
Rot. Bonds6

About [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135237420) has the molecular formula C20H25BrF3NO4 and a molecular weight of 480.32 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135237420
Molecular FormulaC20H25BrF3NO4
Molecular Weight480.32 g/mol
Exact Mass479.09
IUPAC Name[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(Br)C3)C(F)(F)F)cc1
InChIInChI=1S/C20H25BrF3NO4/c1-27-16-4-2-14(3-5-16)12-28-13-17(20(22,23)24)29-18(26)25-8-6-19(7-9-25)10-15(21)11-19/h2-5,15,17H,6-13H2,1H3/t17-/m1/s1
InChIKeyFNYYUQOWNWQANZ-QGZVFWFLSA-N
XLogP4.92
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate
CID 126506289
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(4-methylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135252237
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135237395
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237235
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502893
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126506296
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 139462898
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(5-fluoro-2-pyridinyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237361
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[5-(difluoromethyl)-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237405
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237203
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237240
bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate
CID 134305238

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate (CID 135237420) is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate is COc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(Br)C3)C(F)(F)F)cc1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is FNYYUQOWNWQANZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25BrF3NO4/c1-27-16-4-2-14(3-5-16)12-28-13-17(20(22,23)24)29-18(26)25-8-6-19(7-9-25)10-15(21)11-19/h2-5,15,17H,6-13H2,1H3/t17-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate?
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 480.32 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135237420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).