tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate

C12H19NO4S — CID 53304289

IUPACtert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate
SMILESCCSC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4S/c1-5-18-10(15)8-6-7-9(14)13(8)11(16)17-12(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyDKQDRVXNPGKIGU-QMMMGPOBSA-N
MW273.35 g/mol
LogP2.19
Rot. Bonds2

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

tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate (PubChem CID 53304289) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate
PubChem CID53304289
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Nametert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate
SMILESCCSC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4S/c1-5-18-10(15)8-6-7-9(14)13(8)11(16)17-12(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyDKQDRVXNPGKIGU-QMMMGPOBSA-N
XLogP2.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate (CID 53304289) is tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate is CCSC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate?
The InChIKey is DKQDRVXNPGKIGU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-5-18-10(15)8-6-7-9(14)13(8)11(16)17-12(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate has a molecular weight of 273.35 g/mol, XLogP of 2.19, 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-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 53304289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).