ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate

C17H28N2O6 — CID 158750029

IUPACethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(C)C(=O)N1.CCOC(=O)[C@@H]1CC(CC)C(=O)N1
InChIInChI=1S/C9H15NO3.C8H13NO3/c1-3-6-5-7(10-8(6)11)9(12)13-4-2;1-3-12-8(11)6-4-5(2)7(10)9-6/h6-7H,3-5H2,1-2H3,(H,10,11);5-6H,3-4H2,1-2H3,(H,9,10)/t6?,7-;5?,6-/m00/s1
InChIKeyINIYODBNZKKTOB-MVLTYMOQSA-N
MW356.42 g/mol
LogP0.54
Rot. Bonds5

About ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate

ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 158750029) has the molecular formula C17H28N2O6 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID158750029
Molecular FormulaC17H28N2O6
Molecular Weight356.42 g/mol
Exact Mass356.19
IUPAC Nameethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(C)C(=O)N1.CCOC(=O)[C@@H]1CC(CC)C(=O)N1
InChIInChI=1S/C9H15NO3.C8H13NO3/c1-3-6-5-7(10-8(6)11)9(12)13-4-2;1-3-12-8(11)6-4-5(2)7(10)9-6/h6-7H,3-5H2,1-2H3,(H,10,11);5-6H,3-4H2,1-2H3,(H,9,10)/t6?,7-;5?,6-/m00/s1
InChIKeyINIYODBNZKKTOB-MVLTYMOQSA-N
XLogP0.54
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-4-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 70097060
benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 176974186
ethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 57437564
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
ethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate
CID 154520896
ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate
CID 119053580
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate
CID 135039952
ethyl (2R,6R)-6-methyl-4-oxopiperidine-2-carboxylate
CID 11816280
ethyl 3-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 67718407
ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 159600459
ethyl 2-[(3S,5S)-5-methylsulfonyl-2-oxopyrrolidin-3-yl]acetate
CID 57249466

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate (CID 158750029) is ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CC(C)C(=O)N1.CCOC(=O)[C@@H]1CC(CC)C(=O)N1.
What is the InChIKey of ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is INIYODBNZKKTOB-MVLTYMOQSA-N. The full InChI is InChI=1S/C9H15NO3.C8H13NO3/c1-3-6-5-7(10-8(6)11)9(12)13-4-2;1-3-12-8(11)6-4-5(2)7(10)9-6/h6-7H,3-5H2,1-2H3,(H,10,11);5-6H,3-4H2,1-2H3,(H,9,10)/t6?,7-;5?,6-/m00/s1.
What are the key properties of ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate?
ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 158750029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).