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

C20H22FNO4S — CID 70005528

IUPACethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22FNO4S/c1-3-26-20(23)19-13-12-18(15-6-8-16(21)9-7-15)22(19)27(24,25)17-10-4-14(2)5-11-17/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19?/m1/s1
InChIKeyLOECGUNQPAFRIP-MRTLOADZSA-N
MW391.46 g/mol
LogP3.59
Rot. Bonds5

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

ethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 70005528) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is ethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID70005528
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Nameethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22FNO4S/c1-3-26-20(23)19-13-12-18(15-6-8-16(21)9-7-15)22(19)27(24,25)17-10-4-14(2)5-11-17/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19?/m1/s1
InChIKeyLOECGUNQPAFRIP-MRTLOADZSA-N
XLogP3.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 70005528) is ethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)C1CC[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is LOECGUNQPAFRIP-MRTLOADZSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-3-26-20(23)19-13-12-18(15-6-8-16(21)9-7-15)22(19)27(24,25)17-10-4-14(2)5-11-17/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19?/m1/s1.
What are the key properties of ethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
ethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 70005528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).