[(2S,3R,4R)-3-fluoro-4-methylsulfonyloxy-1-(9-phenylfluoren-9-yl)pyrrolidin-2-yl]methyl methanesulfonate

C26H26FNO6S2 — CID 169202179

IUPAC[(2S,3R,4R)-3-fluoro-4-methylsulfonyloxy-1-(9-phenylfluoren-9-yl)pyrrolidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1[C@@H](F)[C@H](OS(C)(=O)=O)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26FNO6S2/c1-35(29,30)33-17-23-25(27)24(34-36(2,31)32)16-28(23)26(18-10-4-3-5-11-18)21-14-8-6-12-19(21)20-13-7-9-15-22(20)26/h3-15,23-25H,16-17H2,1-2H3/t23-,24+,25+/m0/s1
InChIKeyWBTCFTQRBSCRFT-ISJGIBHGSA-N
MW531.63 g/mol
LogP3.30
Rot. Bonds7

About [(2S,3R,4R)-3-fluoro-4-methylsulfonyloxy-1-(9-phenylfluoren-9-yl)pyrrolidin-2-yl]methyl methanesulfonate

[(2S,3R,4R)-3-fluoro-4-methylsulfonyloxy-1-(9-phenylfluoren-9-yl)pyrrolidin-2-yl]methyl methanesulfonate (PubChem CID 169202179) has the molecular formula C26H26FNO6S2 and a molecular weight of 531.63 g/mol. Its IUPAC name is [(2S,3R,4R)-3-fluoro-4-methylsulfonyloxy-1-(9-phenylfluoren-9-yl)pyrrolidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4R)-3-fluoro-4-methylsulfonyloxy-1-(9-phenylfluoren-9-yl)pyrrolidin-2-yl]methyl methanesulfonate
PubChem CID169202179
Molecular FormulaC26H26FNO6S2
Molecular Weight531.63 g/mol
Exact Mass531.12
IUPAC Name[(2S,3R,4R)-3-fluoro-4-methylsulfonyloxy-1-(9-phenylfluoren-9-yl)pyrrolidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1[C@@H](F)[C@H](OS(C)(=O)=O)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26FNO6S2/c1-35(29,30)33-17-23-25(27)24(34-36(2,31)32)16-28(23)26(18-10-4-3-5-11-18)21-14-8-6-12-19(21)20-13-7-9-15-22(20)26/h3-15,23-25H,16-17H2,1-2H3/t23-,24+,25+/m0/s1
InChIKeyWBTCFTQRBSCRFT-ISJGIBHGSA-N
XLogP3.30
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5S)-4-fluoro-5-(hydroxymethyl)-1-(9-phenylfluoren-9-yl)pyrrolidin-3-ol
CID 169202313
[(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate
CID 175850042
(2R,3S,4R)-2-(hydroxymethyl)-1-(9-phenylfluoren-9-yl)pyrrolidine-3,4-diol
CID 10948738

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-3-fluoro-4-methylsulfonyloxy-1-(9-phenylfluoren-9-yl)pyrrolidin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S,3R,4R)-3-fluoro-4-methylsulfonyloxy-1-(9-phenylfluoren-9-yl)pyrrolidin-2-yl]methyl methanesulfonate (CID 169202179) is [(2S,3R,4R)-3-fluoro-4-methylsulfonyloxy-1-(9-phenylfluoren-9-yl)pyrrolidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,3R,4R)-3-fluoro-4-methylsulfonyloxy-1-(9-phenylfluoren-9-yl)pyrrolidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,3R,4R)-3-fluoro-4-methylsulfonyloxy-1-(9-phenylfluoren-9-yl)pyrrolidin-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1[C@@H](F)[C@H](OS(C)(=O)=O)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of [(2S,3R,4R)-3-fluoro-4-methylsulfonyloxy-1-(9-phenylfluoren-9-yl)pyrrolidin-2-yl]methyl methanesulfonate?
The InChIKey is WBTCFTQRBSCRFT-ISJGIBHGSA-N. The full InChI is InChI=1S/C26H26FNO6S2/c1-35(29,30)33-17-23-25(27)24(34-36(2,31)32)16-28(23)26(18-10-4-3-5-11-18)21-14-8-6-12-19(21)20-13-7-9-15-22(20)26/h3-15,23-25H,16-17H2,1-2H3/t23-,24+,25+/m0/s1.
What are the key properties of [(2S,3R,4R)-3-fluoro-4-methylsulfonyloxy-1-(9-phenylfluoren-9-yl)pyrrolidin-2-yl]methyl methanesulfonate?
[(2S,3R,4R)-3-fluoro-4-methylsulfonyloxy-1-(9-phenylfluoren-9-yl)pyrrolidin-2-yl]methyl methanesulfonate has a molecular weight of 531.63 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-3-fluoro-4-methylsulfonyloxy-1-(9-phenylfluoren-9-yl)pyrrolidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 169202179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).