methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride

C12H15F2NO4S — CID 144826687

IUPACmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.F
InChIInChI=1S/C12H14FNO4S.FH/c1-18-12(15)11-3-2-8-14(11)19(16,17)10-6-4-9(13)5-7-10;/h4-7,11H,2-3,8H2,1H3;1H/t11-;/m0./s1
InChIKeyORLCHAXFUKLGHQ-MERQFXBCSA-N
MW307.32 g/mol
LogP1.30
Rot. Bonds3

About methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride

methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride (PubChem CID 144826687) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride.

Molecular Properties

Compound Namemethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
PubChem CID144826687
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Namemethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.F
InChIInChI=1S/C12H14FNO4S.FH/c1-18-12(15)11-3-2-8-14(11)19(16,17)10-6-4-9(13)5-7-10;/h4-7,11H,2-3,8H2,1H3;1H/t11-;/m0./s1
InChIKeyORLCHAXFUKLGHQ-MERQFXBCSA-N
XLogP1.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
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CID 2357927
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 617150
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43431558
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836498
[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394932

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride?
The IUPAC name of methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride (CID 144826687) is methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride.
What is the SMILES notation for methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride?
The canonical SMILES for methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride is COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.F.
What is the InChIKey of methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride?
The InChIKey is ORLCHAXFUKLGHQ-MERQFXBCSA-N. The full InChI is InChI=1S/C12H14FNO4S.FH/c1-18-12(15)11-3-2-8-14(11)19(16,17)10-6-4-9(13)5-7-10;/h4-7,11H,2-3,8H2,1H3;1H/t11-;/m0./s1.
What are the key properties of methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride?
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride has a molecular weight of 307.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride is sourced from PubChem (CID 144826687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).