methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate

C20H23NO7S — CID 59908685

IUPACmethyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H23NO7S/c1-25-18-10-9-16(12-19(18)26-2)29(23,24)21-13-15(11-17(21)20(22)27-3)28-14-7-5-4-6-8-14/h4-10,12,15,17H,11,13H2,1-3H3/t15-,17-/m0/s1
InChIKeyGQAOMOVLZPEVIN-RDJZCZTQSA-N
MW421.47 g/mol
LogP2.09
Rot. Bonds7

About methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate

methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate (PubChem CID 59908685) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate
PubChem CID59908685
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Namemethyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H23NO7S/c1-25-18-10-9-16(12-19(18)26-2)29(23,24)21-13-15(11-17(21)20(22)27-3)28-14-7-5-4-6-8-14/h4-10,12,15,17H,11,13H2,1-3H3/t15-,17-/m0/s1
InChIKeyGQAOMOVLZPEVIN-RDJZCZTQSA-N
XLogP2.09
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-4-phenoxy-N-phenylpyrrolidine-2-carboxamide
CID 169284552
methyl 4-(2-fluorophenoxy)-1-(3-phenylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 90620484
methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate
CID 90620425
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate
CID 86623479
(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 23654829
(2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110196927
methyl 1-(4-acetamidophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620428
1-(4-methoxyphenyl)sulfonyl-4-phenoxy-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 169284615
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 90620477
methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate
CID 141046954

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate (CID 59908685) is methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate?
The InChIKey is GQAOMOVLZPEVIN-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-25-18-10-9-16(12-19(18)26-2)29(23,24)21-13-15(11-17(21)20(22)27-3)28-14-7-5-4-6-8-14/h4-10,12,15,17H,11,13H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate?
methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 59908685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).