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

C22H34N2O8S — CID 159383145

IUPACtert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@H]1C=O.CCSC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4S.C10H15NO4/c1-5-18-10(15)8-6-7-9(14)13(8)11(16)17-12(2,3)4;1-10(2,3)15-9(14)11-7(6-12)4-5-8(11)13/h8H,5-7H2,1-4H3;6-7H,4-5H2,1-3H3/t8-;7-/m00/s1
InChIKeyLLDXUJDXQHXATA-GZTXQBDSSA-N
MW486.59 g/mol
LogP3.30
Rot. Bonds3

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

tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate (PubChem CID 159383145) has the molecular formula C22H34N2O8S and a molecular weight of 486.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate
PubChem CID159383145
Molecular FormulaC22H34N2O8S
Molecular Weight486.59 g/mol
Exact Mass486.20
IUPAC Nametert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@H]1C=O.CCSC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4S.C10H15NO4/c1-5-18-10(15)8-6-7-9(14)13(8)11(16)17-12(2,3)4;1-10(2,3)15-9(14)11-7(6-12)4-5-8(11)13/h8H,5-7H2,1-4H3;6-7H,4-5H2,1-3H3/t8-;7-/m00/s1
InChIKeyLLDXUJDXQHXATA-GZTXQBDSSA-N
XLogP3.30
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate
CID 142417450
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 (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate
CID 89281797
tert-butyl (2R)-2-methoxy-5-oxopyrrolidine-1-carboxylate
CID 99978734
1-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 100928046
tert-butyl 2-formyl-4-oxopyrrolidine-1-carboxylate
CID 130250817
tert-butyl (3S,5S)-5-formyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 89448958
ditert-butyl (2S,4R)-4-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 11727161
2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-1-carboxylic acid
CID 56991730
tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
CID 71116020

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate (CID 159383145) is tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC[C@H]1C=O.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;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate?
The InChIKey is LLDXUJDXQHXATA-GZTXQBDSSA-N. The full InChI is InChI=1S/C12H19NO4S.C10H15NO4/c1-5-18-10(15)8-6-7-9(14)13(8)11(16)17-12(2,3)4;1-10(2,3)15-9(14)11-7(6-12)4-5-8(11)13/h8H,5-7H2,1-4H3;6-7H,4-5H2,1-3H3/t8-;7-/m00/s1.
What are the key properties of tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 159383145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).