methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate

C21H22FNO4S — CID 99875004

IUPACmethyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CCSc1ccccc1
InChIInChI=1S/C21H22FNO4S/c1-26-21(25)18-13-15(27-19-10-6-5-9-17(19)22)14-23(18)20(24)11-12-28-16-7-3-2-4-8-16/h2-10,15,18H,11-14H2,1H3/t15-,18+/m0/s1
InChIKeyUJUTXNCWZLNOHS-MAUKXSAKSA-N
MW403.48 g/mol
LogP3.53
Rot. Bonds7

About methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate

methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 99875004) has the molecular formula C21H22FNO4S and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID99875004
Molecular FormulaC21H22FNO4S
Molecular Weight403.48 g/mol
Exact Mass403.13
IUPAC Namemethyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CCSc1ccccc1
InChIInChI=1S/C21H22FNO4S/c1-26-21(25)18-13-15(27-19-10-6-5-9-17(19)22)14-23(18)20(24)11-12-28-16-7-3-2-4-8-16/h2-10,15,18H,11-14H2,1H3/t15-,18+/m0/s1
InChIKeyUJUTXNCWZLNOHS-MAUKXSAKSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate (CID 99875004) is methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CCSc1ccccc1.
What is the InChIKey of methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is UJUTXNCWZLNOHS-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H22FNO4S/c1-26-21(25)18-13-15(27-19-10-6-5-9-17(19)22)14-23(18)20(24)11-12-28-16-7-3-2-4-8-16/h2-10,15,18H,11-14H2,1H3/t15-,18+/m0/s1.
What are the key properties of methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate?
methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 99875004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).