methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate

C13H11FN2O5S — CID 168713930

IUPACmethyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC(S(=O)(=O)F)CC2=O)c(C#N)c1
InChIInChI=1S/C13H11FN2O5S/c1-21-13(18)8-2-3-11(9(4-8)6-15)16-7-10(5-12(16)17)22(14,19)20/h2-4,10H,5,7H2,1H3
InChIKeyDXEZRNNWTWMMSX-UHFFFAOYSA-N
MW326.31 g/mol
LogP0.75
Rot. Bonds3

About methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate

methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate (PubChem CID 168713930) has the molecular formula C13H11FN2O5S and a molecular weight of 326.31 g/mol. Its IUPAC name is methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
PubChem CID168713930
Molecular FormulaC13H11FN2O5S
Molecular Weight326.31 g/mol
Exact Mass326.04
IUPAC Namemethyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC(S(=O)(=O)F)CC2=O)c(C#N)c1
InChIInChI=1S/C13H11FN2O5S/c1-21-13(18)8-2-3-11(9(4-8)6-15)16-7-10(5-12(16)17)22(14,19)20/h2-4,10H,5,7H2,1H3
InChIKeyDXEZRNNWTWMMSX-UHFFFAOYSA-N
XLogP0.75
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702170
methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168699432
methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168696400
methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate
CID 168672958
methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713921
methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
CID 168711370
methyl 5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)furan-2-carboxylate
CID 168713987
1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714406
methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168675534
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid
CID 168714155
methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694787

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate (CID 168713930) is methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate is COC(=O)c1ccc(N2CC(S(=O)(=O)F)CC2=O)c(C#N)c1.
What is the InChIKey of methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is DXEZRNNWTWMMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O5S/c1-21-13(18)8-2-3-11(9(4-8)6-15)16-7-10(5-12(16)17)22(14,19)20/h2-4,10H,5,7H2,1H3.
What are the key properties of methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate?
methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 326.31 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168713930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).