(3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C19H19F2NO5S — CID 8581634

IUPAC(3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1F
InChIInChI=1S/C19H19F2NO5S/c1-26-17-9-8-13(11-15(17)21)12-27-19(23)16-6-4-10-22(16)28(24,25)18-7-3-2-5-14(18)20/h2-3,5,7-9,11,16H,4,6,10,12H2,1H3/t16-/m0/s1
InChIKeyMXYGBMIGFOZOHD-INIZCTEOSA-N
MW411.43 g/mol
LogP2.87
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

(3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 8581634) has the molecular formula C19H19F2NO5S and a molecular weight of 411.43 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID8581634
Molecular FormulaC19H19F2NO5S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1F
InChIInChI=1S/C19H19F2NO5S/c1-26-17-9-8-13(11-15(17)21)12-27-19(23)16-6-4-10-22(16)28(24,25)18-7-3-2-5-14(18)20/h2-3,5,7-9,11,16H,4,6,10,12H2,1H3/t16-/m0/s1
InChIKeyMXYGBMIGFOZOHD-INIZCTEOSA-N
XLogP2.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7569943
(4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11930030
1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 24642299
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43431558
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2448858
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2437393
methyl 1-(2-methoxyphenyl)sulfonylpiperidine-2-carboxylate
CID 115279294
[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2442624
benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 4984288
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 18082801
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 51659097
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3407189

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 8581634) is (3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is COc1ccc(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is MXYGBMIGFOZOHD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19F2NO5S/c1-26-17-9-8-13(11-15(17)21)12-27-19(23)16-6-4-10-22(16)28(24,25)18-7-3-2-5-14(18)20/h2-3,5,7-9,11,16H,4,6,10,12H2,1H3/t16-/m0/s1.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
(3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 8581634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).