[4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate

C20H22FNO5S — CID 174796932

IUPAC[4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate
SMILESCN1CCCC1C(=O)OS(=O)(=O)c1ccc(F)cc1COCc1ccccc1
InChIInChI=1S/C20H22FNO5S/c1-22-11-5-8-18(22)20(23)27-28(24,25)19-10-9-17(21)12-16(19)14-26-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18H,5,8,11,13-14H2,1H3
InChIKeyUTXUEFOGKKWBKX-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.87
Rot. Bonds7

About [4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate

[4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate (PubChem CID 174796932) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is [4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate
PubChem CID174796932
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name[4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate
SMILESCN1CCCC1C(=O)OS(=O)(=O)c1ccc(F)cc1COCc1ccccc1
InChIInChI=1S/C20H22FNO5S/c1-22-11-5-8-18(22)20(23)27-28(24,25)19-10-9-17(21)12-16(19)14-26-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18H,5,8,11,13-14H2,1H3
InChIKeyUTXUEFOGKKWBKX-UHFFFAOYSA-N
XLogP2.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-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 [4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate?
The IUPAC name of [4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate (CID 174796932) is [4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for [4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for [4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate is CN1CCCC1C(=O)OS(=O)(=O)c1ccc(F)cc1COCc1ccccc1.
What is the InChIKey of [4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate?
The InChIKey is UTXUEFOGKKWBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-22-11-5-8-18(22)20(23)27-28(24,25)19-10-9-17(21)12-16(19)14-26-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18H,5,8,11,13-14H2,1H3.
What are the key properties of [4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate?
[4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate has a molecular weight of 407.46 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 174796932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).