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

C20H25BrF3NO4 — CID 135242258

IUPAC[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate
SMILESCOc1ccc(COCC(OC(=O)C2CCC3(CC2)CC(Br)N3)C(F)(F)F)cc1
InChIInChI=1S/C20H25BrF3NO4/c1-27-15-4-2-13(3-5-15)11-28-12-16(20(22,23)24)29-18(26)14-6-8-19(9-7-14)10-17(21)25-19/h2-5,14,16-17,25H,6-12H2,1H3
InChIKeyJJLFPDDDFYYZGO-UHFFFAOYSA-N
MW480.32 g/mol
LogP4.33
Rot. Bonds7

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

[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135242258) has the molecular formula C20H25BrF3NO4 and a molecular weight of 480.32 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135242258
Molecular FormulaC20H25BrF3NO4
Molecular Weight480.32 g/mol
Exact Mass479.09
IUPAC Name[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate
SMILESCOc1ccc(COCC(OC(=O)C2CCC3(CC2)CC(Br)N3)C(F)(F)F)cc1
InChIInChI=1S/C20H25BrF3NO4/c1-27-15-4-2-13(3-5-15)11-28-12-16(20(22,23)24)29-18(26)14-6-8-19(9-7-14)10-17(21)25-19/h2-5,14,16-17,25H,6-12H2,1H3
InChIKeyJJLFPDDDFYYZGO-UHFFFAOYSA-N
XLogP4.33
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate
CID 134305238
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate
CID 135237420
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate
CID 126505922
[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] (3R)-3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502893
[(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] N-butylcarbamate
CID 135251199
[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] 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-[5-(difluoromethyl)-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237405
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[6-(difluoromethyl)-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237202

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate (CID 135242258) is [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate is COc1ccc(COCC(OC(=O)C2CCC3(CC2)CC(Br)N3)C(F)(F)F)cc1.
What is the InChIKey of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is JJLFPDDDFYYZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrF3NO4/c1-27-15-4-2-13(3-5-15)11-28-12-16(20(22,23)24)29-18(26)14-6-8-19(9-7-14)10-17(21)25-19/h2-5,14,16-17,25H,6-12H2,1H3.
What are the key properties of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate?
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 480.32 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135242258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).