benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate

C30H28F4N2O7S — CID 174263306

IUPACbenzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
SMILESCC1CC2(COCC(=O)N2)C(Cc2cccc(-c3ccccc3OS(=O)(=O)C(F)(F)F)c2F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C30H28F4N2O7S/c1-19-15-29(18-41-17-26(37)35-29)25(36(19)28(38)42-16-20-8-3-2-4-9-20)14-21-10-7-12-23(27(21)31)22-11-5-6-13-24(22)43-44(39,40)30(32,33)34/h2-13,19,25H,14-18H2,1H3,(H,35,37)
InChIKeyPAJDWMUFGYTFRP-UHFFFAOYSA-N
MW636.62 g/mol
LogP4.95
Rot. Bonds7

About benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate

benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 174263306) has the molecular formula C30H28F4N2O7S and a molecular weight of 636.62 g/mol. Its IUPAC name is benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
PubChem CID174263306
Molecular FormulaC30H28F4N2O7S
Molecular Weight636.62 g/mol
Exact Mass636.16
IUPAC Namebenzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
SMILESCC1CC2(COCC(=O)N2)C(Cc2cccc(-c3ccccc3OS(=O)(=O)C(F)(F)F)c2F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C30H28F4N2O7S/c1-19-15-29(18-41-17-26(37)35-29)25(36(19)28(38)42-16-20-8-3-2-4-9-20)14-21-10-7-12-23(27(21)31)22-11-5-6-13-24(22)43-44(39,40)30(32,33)34/h2-13,19,25H,14-18H2,1H3,(H,35,37)
InChIKeyPAJDWMUFGYTFRP-UHFFFAOYSA-N
XLogP4.95
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 174263006
4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid
CID 174263213
benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 170605691
5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid
CID 170605704
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107492
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107705
1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-fluorocyclopropanecarbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107766
tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 176719321
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate
CID 170605407
[2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate
CID 170605651
benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate
CID 170605450

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate (CID 174263306) is benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate is CC1CC2(COCC(=O)N2)C(Cc2cccc(-c3ccccc3OS(=O)(=O)C(F)(F)F)c2F)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is PAJDWMUFGYTFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N2O7S/c1-19-15-29(18-41-17-26(37)35-29)25(36(19)28(38)42-16-20-8-3-2-4-9-20)14-21-10-7-12-23(27(21)31)22-11-5-6-13-24(22)43-44(39,40)30(32,33)34/h2-13,19,25H,14-18H2,1H3,(H,35,37).
What are the key properties of benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 636.62 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 174263306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).