methyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

C19H17FN2O5S — CID 99875234

IUPACmethyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C19H17FN2O5S/c1-26-19(23)16-10-14(27-17-8-4-3-7-15(17)20)12-22(16)28(24,25)18-9-5-2-6-13(18)11-21/h2-9,14,16H,10,12H2,1H3/t14-,16-/m1/s1
InChIKeySWSGSLWNGVCDJY-GDBMZVCRSA-N
MW404.42 g/mol
LogP2.08
Rot. Bonds5

About methyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

methyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 99875234) has the molecular formula C19H17FN2O5S and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID99875234
Molecular FormulaC19H17FN2O5S
Molecular Weight404.42 g/mol
Exact Mass404.08
IUPAC Namemethyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C19H17FN2O5S/c1-26-19(23)16-10-14(27-17-8-4-3-7-15(17)20)12-22(16)28(24,25)18-9-5-2-6-13(18)11-21/h2-9,14,16H,10,12H2,1H3/t14-,16-/m1/s1
InChIKeySWSGSLWNGVCDJY-GDBMZVCRSA-N
XLogP2.08
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (CID 99875234) is methyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1S(=O)(=O)c1ccccc1C#N.
What is the InChIKey of methyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is SWSGSLWNGVCDJY-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H17FN2O5S/c1-26-19(23)16-10-14(27-17-8-4-3-7-15(17)20)12-22(16)28(24,25)18-9-5-2-6-13(18)11-21/h2-9,14,16H,10,12H2,1H3/t14-,16-/m1/s1.
What are the key properties of methyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
methyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 99875234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).