pyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C17H17FN2O4S — CID 95899739

IUPACpyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O4S/c18-13-6-8-15(9-7-13)25(22,23)20-11-3-5-16(20)17(21)24-12-14-4-1-2-10-19-14/h1-2,4,6-10,16H,3,5,11-12H2/t16-/m0/s1
InChIKeyCHZUTIWATFUOPO-INIZCTEOSA-N
MW364.40 g/mol
LogP2.12
Rot. Bonds5

About pyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

pyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 95899739) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is pyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID95899739
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Namepyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O4S/c18-13-6-8-15(9-7-13)25(22,23)20-11-3-5-16(20)17(21)24-12-14-4-1-2-10-19-14/h1-2,4,6-10,16H,3,5,11-12H2/t16-/m0/s1
InChIKeyCHZUTIWATFUOPO-INIZCTEOSA-N
XLogP2.12
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11935099
(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 24677878
pyridin-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 42578108
1-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-2-carboxamide
CID 49399124
1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 2969235
(2S)-1-(4-methylphenyl)sulfonyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 46652639
ethyl 6-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45100170
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
1-(4-fluorophenyl)sulfonyl-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
CID 18150496
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827973

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of pyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 95899739) is pyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(OCc1ccccn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of pyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is CHZUTIWATFUOPO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c18-13-6-8-15(9-7-13)25(22,23)20-11-3-5-16(20)17(21)24-12-14-4-1-2-10-19-14/h1-2,4,6-10,16H,3,5,11-12H2/t16-/m0/s1.
What are the key properties of pyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
pyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 95899739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).