benzyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C18H18FNO4S — CID 3671410

IUPACbenzyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C18H18FNO4S/c19-15-8-4-9-16(12-15)25(22,23)20-11-5-10-17(20)18(21)24-13-14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2
InChIKeyJMWIYELETCQFFD-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.72
Rot. Bonds5

About benzyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

benzyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 3671410) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is benzyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID3671410
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Namebenzyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C18H18FNO4S/c19-15-8-4-9-16(12-15)25(22,23)20-11-5-10-17(20)18(21)24-13-14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2
InChIKeyJMWIYELETCQFFD-UHFFFAOYSA-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

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Related Compounds

Benzyl 1-[(4-methylphenyl)sulfonyl]prolinate
CID 2968798
(3-methylphenyl)methyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)butanoate
CID 16060247
1-Benzenesulfonyl-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280919
1-Benzenesulfonyl-4-(3-phenyl-acryloyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569058
(4-methylphenyl)methyl (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)propanoate
CID 16060202
phenacyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2380656
(3-methylphenyl)methyl (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)propanoate
CID 16060203
(4-methylphenyl)methyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)butanoate
CID 16060248
4-Benzoyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylicacid methyl ester
CID 44569010
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-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382884

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 3671410) is benzyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(OCc1ccccc1)C1CCCN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of benzyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is JMWIYELETCQFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c19-15-8-4-9-16(12-15)25(22,23)20-11-5-10-17(20)18(21)24-13-14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2.
What are the key properties of benzyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
benzyl 1-(3-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 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 3671410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).