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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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).