[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

C22H22FNO5S — CID 55998885

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCSc1ccc(C(=O)COC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)cc1
InChIInChI=1S/C22H22FNO5S/c1-30-17-8-6-14(7-9-17)20(26)13-29-22(28)19-11-16(25)12-24(19)21(27)10-15-4-2-3-5-18(15)23/h2-9,16,19,25H,10-13H2,1H3
InChIKeyPTMALVFVRCBXPD-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.48
Rot. Bonds7

About [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55998885) has the molecular formula C22H22FNO5S and a molecular weight of 431.49 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55998885
Molecular FormulaC22H22FNO5S
Molecular Weight431.49 g/mol
Exact Mass431.12
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCSc1ccc(C(=O)COC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)cc1
InChIInChI=1S/C22H22FNO5S/c1-30-17-8-6-14(7-9-17)20(26)13-29-22(28)19-11-16(25)12-24(19)21(27)10-15-4-2-3-5-18(15)23/h2-9,16,19,25H,10-13H2,1H3
InChIKeyPTMALVFVRCBXPD-UHFFFAOYSA-N
XLogP2.48
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 55998885) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is CSc1ccc(C(=O)COC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)cc1.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is PTMALVFVRCBXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5S/c1-30-17-8-6-14(7-9-17)20(26)13-29-22(28)19-11-16(25)12-24(19)21(27)10-15-4-2-3-5-18(15)23/h2-9,16,19,25H,10-13H2,1H3.
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55998885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).