benzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C18H18FNO4S — CID 8957654

IUPACbenzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO4S/c19-15-8-10-16(11-9-15)25(22,23)20-12-4-7-17(20)18(21)24-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-/m0/s1
InChIKeyLQUMKRLDJRRBGZ-KRWDZBQOSA-N
MW363.41 g/mol
LogP2.72
Rot. Bonds5

About benzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

benzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 8957654) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is benzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID8957654
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Namebenzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO4S/c19-15-8-10-16(11-9-15)25(22,23)20-12-4-7-17(20)18(21)24-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-/m0/s1
InChIKeyLQUMKRLDJRRBGZ-KRWDZBQOSA-N
XLogP2.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-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 benzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 8957654) is benzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of benzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is LQUMKRLDJRRBGZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18FNO4S/c19-15-8-10-16(11-9-15)25(22,23)20-12-4-7-17(20)18(21)24-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-/m0/s1.
What are the key properties of benzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
benzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 8957654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).