methyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate

C20H22FNO5S — CID 122439745

IUPACmethyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(COCc2ccccc2)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO5S/c1-26-19(23)20(15-27-14-16-6-3-2-4-7-16)12-5-13-22(20)28(24,25)18-10-8-17(21)9-11-18/h2-4,6-11H,5,12-15H2,1H3
InChIKeyGDJAUEQSTZSFKK-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.74
Rot. Bonds7

About methyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate

methyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate (PubChem CID 122439745) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
PubChem CID122439745
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Namemethyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(COCc2ccccc2)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO5S/c1-26-19(23)20(15-27-14-16-6-3-2-4-7-16)12-5-13-22(20)28(24,25)18-10-8-17(21)9-11-18/h2-4,6-11H,5,12-15H2,1H3
InChIKeyGDJAUEQSTZSFKK-UHFFFAOYSA-N
XLogP2.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)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

Related Compounds

Benzyl 1-[(4-methylphenyl)sulfonyl]prolinate
CID 2968798
benzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 53384063
1-Benzenesulfonyl-4-benzoyloxy-pyrrolidine-2-carboxylicacid methyl ester
CID 44569036
Benzyl 2-benzyl-1-(methylsulfonyl)pyrrolidine-2-carboxylate
CID 46884737
benzyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384073
benzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382884
benzyl (2S)-1-[(4-fluorophenyl)sulfonyl]-2-pyrrolidinecarboxylate
CID 8957654
1-[(4'-Fluorobiphenyl-4-sulfonyl)-(2-methoxycarbonylethyl)amino]-cyclopentane-1-carboxylic acid benzyl ester
CID 15480012
(S)-1-(3-fluoro-benzenesulfonyl)-piperidine-2-carboxylic acid benzyl ester
CID 59428662
Benzyl 1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
CID 66750607
(S)-1-(3-Trifluoromethyl-benzenesulfonyl)-piperidine-2-carboxylic acid benzyl ester
CID 66750712
Benzyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 66750713

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate (CID 122439745) is methyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate is COC(=O)C1(COCc2ccccc2)CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is GDJAUEQSTZSFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-26-19(23)20(15-27-14-16-6-3-2-4-7-16)12-5-13-22(20)28(24,25)18-10-8-17(21)9-11-18/h2-4,6-11H,5,12-15H2,1H3.
What are the key properties of methyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
methyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 407.46 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 122439745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).