tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate

C13H19NO4S — CID 142417450

IUPACtert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate
SMILESCCSC(=O)[C@@H]1CCC(=C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4S/c1-5-19-11(16)10-7-6-9(8-15)14(10)12(17)18-13(2,3)4/h10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyKWLHCQSZNNOZIN-JTQLQIEISA-N
MW285.37 g/mol
LogP2.38
Rot. Bonds2

About tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate (PubChem CID 142417450) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate
PubChem CID142417450
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Nametert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate
SMILESCCSC(=O)[C@@H]1CCC(=C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4S/c1-5-19-11(16)10-7-6-9(8-15)14(10)12(17)18-13(2,3)4/h10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyKWLHCQSZNNOZIN-JTQLQIEISA-N
XLogP2.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate
CID 159383145
tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
CID 143193370
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl (3R,6R)-3,6-dimethyl-2-oxopiperidine-1-carboxylate
CID 11736302
tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate
CID 89281797
tert-butyl (2R)-2-methoxy-5-oxopyrrolidine-1-carboxylate
CID 99978734
tert-butyl 2-oxo-5-propylazepane-1-carboxylate
CID 25116621
CID 150495968
CID 150495968
1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate
CID 175730521
tert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate
CID 87705387

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate (CID 142417450) is tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate is CCSC(=O)[C@@H]1CCC(=C=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate?
The InChIKey is KWLHCQSZNNOZIN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO4S/c1-5-19-11(16)10-7-6-9(8-15)14(10)12(17)18-13(2,3)4/h10H,5-7H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate is sourced from PubChem (CID 142417450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).