methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C14H16N2O4S — CID 106832984

IUPACmethyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H16N2O4S/c1-10-8-12(6-5-11(10)9-15)21(18,19)16-7-3-4-13(16)14(17)20-2/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyXPWJSZNDEMYKLK-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.19
Rot. Bonds3

About methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate

methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 106832984) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID106832984
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H16N2O4S/c1-10-8-12(6-5-11(10)9-15)21(18,19)16-7-3-4-13(16)14(17)20-2/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyXPWJSZNDEMYKLK-UHFFFAOYSA-N
XLogP1.19
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 106832975
methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
CID 115279298
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 106833100
4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106833218
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106920447
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43431558
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 106832984) is methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1ccc(C#N)c(C)c1.
What is the InChIKey of methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is XPWJSZNDEMYKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-10-8-12(6-5-11(10)9-15)21(18,19)16-7-3-4-13(16)14(17)20-2/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 106832984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).