methyl (2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate

C20H22FNO5S — CID 118008419

IUPACmethyl (2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO5S/c1-26-19(23)20(15-27-14-16-6-3-2-4-7-16)12-5-13-22(20)28(24,25)18-10-8-17(21)9-11-18/h2-4,6-11H,5,12-15H2,1H3/t20-/m1/s1
InChIKeyGDJAUEQSTZSFKK-HXUWFJFHSA-N
MW407.46 g/mol
LogP2.74
Rot. Bonds7

About methyl (2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate

methyl (2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate (PubChem CID 118008419) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is methyl (2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
PubChem CID118008419
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Namemethyl (2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO5S/c1-26-19(23)20(15-27-14-16-6-3-2-4-7-16)12-5-13-22(20)28(24,25)18-10-8-17(21)9-11-18/h2-4,6-11H,5,12-15H2,1H3/t20-/m1/s1
InChIKeyGDJAUEQSTZSFKK-HXUWFJFHSA-N
XLogP2.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate (CID 118008419) is methyl (2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate is COC(=O)[C@]1(COCc2ccccc2)CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl (2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is GDJAUEQSTZSFKK-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-26-19(23)20(15-27-14-16-6-3-2-4-7-16)12-5-13-22(20)28(24,25)18-10-8-17(21)9-11-18/h2-4,6-11H,5,12-15H2,1H3/t20-/m1/s1.
What are the key properties of methyl (2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
methyl (2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 407.46 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 118008419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).