ethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C22H26FNO4S — CID 159369222

IUPACethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(CC)CC[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26FNO4S/c1-4-22(21(25)28-5-2)15-14-20(17-8-10-18(23)11-9-17)24(22)29(26,27)19-12-6-16(3)7-13-19/h6-13,20H,4-5,14-15H2,1-3H3/t20-,22+/m1/s1
InChIKeyLJNISSQTTJUXIH-IRLDBZIGSA-N
MW419.52 g/mol
LogP4.37
Rot. Bonds6

About ethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

ethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 159369222) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID159369222
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Nameethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(CC)CC[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26FNO4S/c1-4-22(21(25)28-5-2)15-14-20(17-8-10-18(23)11-9-17)24(22)29(26,27)19-12-6-16(3)7-13-19/h6-13,20H,4-5,14-15H2,1-3H3/t20-,22+/m1/s1
InChIKeyLJNISSQTTJUXIH-IRLDBZIGSA-N
XLogP4.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 159369222) is ethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)[C@]1(CC)CC[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is LJNISSQTTJUXIH-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-4-22(21(25)28-5-2)15-14-20(17-8-10-18(23)11-9-17)24(22)29(26,27)19-12-6-16(3)7-13-19/h6-13,20H,4-5,14-15H2,1-3H3/t20-,22+/m1/s1.
What are the key properties of ethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
ethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 159369222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).