tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C18H22N2O4S — CID 25208046

IUPACtert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\C#N)C[C@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H22N2O4S/c1-13-5-7-15(8-6-13)25(22,23)20-12-14(9-10-19)11-16(20)17(21)24-18(2,3)4/h5-9,16H,11-12H2,1-4H3/b14-9-/t16-/m0/s1
InChIKeyLRYDUSLUAJGSCZ-MBSJSRAVSA-N
MW362.45 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 25208046) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID25208046
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nametert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\C#N)C[C@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H22N2O4S/c1-13-5-7-15(8-6-13)25(22,23)20-12-14(9-10-19)11-16(20)17(21)24-18(2,3)4/h5-9,16H,11-12H2,1-4H3/b14-9-/t16-/m0/s1
InChIKeyLRYDUSLUAJGSCZ-MBSJSRAVSA-N
XLogP2.55
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25208042
tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
CID 25209754
tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 11580904
tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate
CID 86590458
tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 90891523
(E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile
CID 11143971
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
[(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907611
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
(3S)-N,N-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1167375
1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 10799049
4-[(4-methylphenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171617348

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 25208046) is tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2C/C(=C\C#N)C[C@H]2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is LRYDUSLUAJGSCZ-MBSJSRAVSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-13-5-7-15(8-6-13)25(22,23)20-12-14(9-10-19)11-16(20)17(21)24-18(2,3)4/h5-9,16H,11-12H2,1-4H3/b14-9-/t16-/m0/s1.
What are the key properties of tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 25208046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).