tert-butyl (2S)-2-(2-methylsulfanylethyl)-3,5-dioxopyrrolidine-1-carboxylate

C12H19NO4S — CID 42624989

IUPACtert-butyl (2S)-2-(2-methylsulfanylethyl)-3,5-dioxopyrrolidine-1-carboxylate
SMILESCSCC[C@H]1C(=O)CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4S/c1-12(2,3)17-11(16)13-8(5-6-18-4)9(14)7-10(13)15/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyCMDGKGDZKPFUJT-QMMMGPOBSA-N
MW273.35 g/mol
LogP1.84
Rot. Bonds3

About tert-butyl (2S)-2-(2-methylsulfanylethyl)-3,5-dioxopyrrolidine-1-carboxylate

tert-butyl (2S)-2-(2-methylsulfanylethyl)-3,5-dioxopyrrolidine-1-carboxylate (PubChem CID 42624989) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-methylsulfanylethyl)-3,5-dioxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-methylsulfanylethyl)-3,5-dioxopyrrolidine-1-carboxylate
PubChem CID42624989
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Nametert-butyl (2S)-2-(2-methylsulfanylethyl)-3,5-dioxopyrrolidine-1-carboxylate
SMILESCSCC[C@H]1C(=O)CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4S/c1-12(2,3)17-11(16)13-8(5-6-18-4)9(14)7-10(13)15/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyCMDGKGDZKPFUJT-QMMMGPOBSA-N
XLogP1.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-methylsulfanylethyl)-3,5-dioxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2-methylsulfanylethyl)-3,5-dioxopyrrolidine-1-carboxylate (CID 42624989) is tert-butyl (2S)-2-(2-methylsulfanylethyl)-3,5-dioxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2-methylsulfanylethyl)-3,5-dioxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2-methylsulfanylethyl)-3,5-dioxopyrrolidine-1-carboxylate is CSCC[C@H]1C(=O)CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(2-methylsulfanylethyl)-3,5-dioxopyrrolidine-1-carboxylate?
The InChIKey is CMDGKGDZKPFUJT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-12(2,3)17-11(16)13-8(5-6-18-4)9(14)7-10(13)15/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2-methylsulfanylethyl)-3,5-dioxopyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(2-methylsulfanylethyl)-3,5-dioxopyrrolidine-1-carboxylate has a molecular weight of 273.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-methylsulfanylethyl)-3,5-dioxopyrrolidine-1-carboxylate is sourced from PubChem (CID 42624989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).