benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

C24H22F4N2O6S — CID 58432871

IUPACbenzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESC[C@H]1C[C@@]2(C=C(OS(=O)(=O)C(F)(F)F)C(=O)N2c2cccc(F)c2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H22F4N2O6S/c1-16-13-23(10-11-29(16)22(32)35-15-17-6-3-2-4-7-17)14-20(36-37(33,34)24(26,27)28)21(31)30(23)19-9-5-8-18(25)12-19/h2-9,12,14,16H,10-11,13,15H2,1H3/t16-,23+/m0/s1
InChIKeyQVZODZZWPAQLOM-QMHKHESXSA-N
MW542.51 g/mol
LogP4.48
Rot. Bonds5

About benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 58432871) has the molecular formula C24H22F4N2O6S and a molecular weight of 542.51 g/mol. Its IUPAC name is benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID58432871
Molecular FormulaC24H22F4N2O6S
Molecular Weight542.51 g/mol
Exact Mass542.11
IUPAC Namebenzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESC[C@H]1C[C@@]2(C=C(OS(=O)(=O)C(F)(F)F)C(=O)N2c2cccc(F)c2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H22F4N2O6S/c1-16-13-23(10-11-29(16)22(32)35-15-17-6-3-2-4-7-17)14-20(36-37(33,34)24(26,27)28)21(31)30(23)19-9-5-8-18(25)12-19/h2-9,12,14,16H,10-11,13,15H2,1H3/t16-,23+/m0/s1
InChIKeyQVZODZZWPAQLOM-QMHKHESXSA-N
XLogP4.48
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118798310
benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 77295615
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 58157924
benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate
CID 58432875
benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 57475597
benzyl (2S)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 66930475
benzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 178096761
benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate
CID 58157882
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 58432868
benzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 71615609
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741

Frequently Asked Questions

What is the IUPAC name of benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (CID 58432871) is benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is C[C@H]1C[C@@]2(C=C(OS(=O)(=O)C(F)(F)F)C(=O)N2c2cccc(F)c2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is QVZODZZWPAQLOM-QMHKHESXSA-N. The full InChI is InChI=1S/C24H22F4N2O6S/c1-16-13-23(10-11-29(16)22(32)35-15-17-6-3-2-4-7-17)14-20(36-37(33,34)24(26,27)28)21(31)30(23)19-9-5-8-18(25)12-19/h2-9,12,14,16H,10-11,13,15H2,1H3/t16-,23+/m0/s1.
What are the key properties of benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 542.51 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 58432871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).