ethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C22H25F4NO7S — CID 86691558

IUPACethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C(=O)NC)c(F)cc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H25F4NO7S/c1-7-32-20(29)18(33-21(3,4)5)16-11(2)8-12-9-14(19(28)27-6)15(23)10-13(12)17(16)34-35(30,31)22(24,25)26/h8-10,18H,7H2,1-6H3,(H,27,28)/t18-/m0/s1
InChIKeySVRATADDDYSEBU-SFHVURJKSA-N
MW523.50 g/mol
LogP4.29
Rot. Bonds7

About ethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86691558) has the molecular formula C22H25F4NO7S and a molecular weight of 523.50 g/mol. Its IUPAC name is ethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86691558
Molecular FormulaC22H25F4NO7S
Molecular Weight523.50 g/mol
Exact Mass523.13
IUPAC Nameethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C(=O)NC)c(F)cc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H25F4NO7S/c1-7-32-20(29)18(33-21(3,4)5)16-11(2)8-12-9-14(19(28)27-6)15(23)10-13(12)17(16)34-35(30,31)22(24,25)26/h8-10,18H,7H2,1-6H3,(H,27,28)/t18-/m0/s1
InChIKeySVRATADDDYSEBU-SFHVURJKSA-N
XLogP4.29
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86691558) is ethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C(=O)NC)c(F)cc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is SVRATADDDYSEBU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25F4NO7S/c1-7-32-20(29)18(33-21(3,4)5)16-11(2)8-12-9-14(19(28)27-6)15(23)10-13(12)17(16)34-35(30,31)22(24,25)26/h8-10,18H,7H2,1-6H3,(H,27,28)/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 523.50 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86691558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).