methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate

C15H16F4O5S — CID 146316666

IUPACmethyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCOC(=O)C(C)(F)[C@H](c1cccc(OS(=O)(=O)C(F)(F)F)c1)C1CC1
InChIInChI=1S/C15H16F4O5S/c1-14(16,13(20)23-2)12(9-6-7-9)10-4-3-5-11(8-10)24-25(21,22)15(17,18)19/h3-5,8-9,12H,6-7H2,1-2H3/t12-,14?/m0/s1
InChIKeyZYWJYAQYTSJWHA-NBFOIZRFSA-N
MW384.35 g/mol
LogP3.31
Rot. Bonds6

About methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate

methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate (PubChem CID 146316666) has the molecular formula C15H16F4O5S and a molecular weight of 384.35 g/mol. Its IUPAC name is methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate
PubChem CID146316666
Molecular FormulaC15H16F4O5S
Molecular Weight384.35 g/mol
Exact Mass384.07
IUPAC Namemethyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCOC(=O)C(C)(F)[C@H](c1cccc(OS(=O)(=O)C(F)(F)F)c1)C1CC1
InChIInChI=1S/C15H16F4O5S/c1-14(16,13(20)23-2)12(9-6-7-9)10-4-3-5-11(8-10)24-25(21,22)15(17,18)19/h3-5,8-9,12H,6-7H2,1-2H3/t12-,14?/m0/s1
InChIKeyZYWJYAQYTSJWHA-NBFOIZRFSA-N
XLogP3.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)-2-methylpropanoate
CID 134466095
methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate
CID 151278311
methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
CID 134465922
tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
CID 155342401
(3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid
CID 146316709
(3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane
CID 157238722
(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
(2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid
CID 134465914
(3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]oxymethyl]phenyl]-2-methylpropanoic acid
CID 134466109
2-cyclopropyl-2-(3-methoxyphenyl)acetic acid
CID 82024075
[3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate
CID 53465157
1,3-dicyclopropyl-1,3-bis(3-methoxyphenyl)propan-2-one
CID 141244570

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate (CID 146316666) is methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate is COC(=O)C(C)(F)[C@H](c1cccc(OS(=O)(=O)C(F)(F)F)c1)C1CC1.
What is the InChIKey of methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The InChIKey is ZYWJYAQYTSJWHA-NBFOIZRFSA-N. The full InChI is InChI=1S/C15H16F4O5S/c1-14(16,13(20)23-2)12(9-6-7-9)10-4-3-5-11(8-10)24-25(21,22)15(17,18)19/h3-5,8-9,12H,6-7H2,1-2H3/t12-,14?/m0/s1.
What are the key properties of methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate?
methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate has a molecular weight of 384.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate is sourced from PubChem (CID 146316666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).