ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate

C12H19NO4 — CID 121013040

IUPACethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)/C=C/N1CCC[C@H]1C(=O)OCC
InChIInChI=1S/C12H19NO4/c1-3-16-11(14)7-9-13-8-5-6-10(13)12(15)17-4-2/h7,9-10H,3-6,8H2,1-2H3/b9-7+/t10-/m0/s1
InChIKeyKHHUVGUTLNOBMJ-PCYYEKQGSA-N
MW241.29 g/mol
LogP1.09
Rot. Bonds5

About ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate (PubChem CID 121013040) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate
PubChem CID121013040
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)/C=C/N1CCC[C@H]1C(=O)OCC
InChIInChI=1S/C12H19NO4/c1-3-16-11(14)7-9-13-8-5-6-10(13)12(15)17-4-2/h7,9-10H,3-6,8H2,1-2H3/b9-7+/t10-/m0/s1
InChIKeyKHHUVGUTLNOBMJ-PCYYEKQGSA-N
XLogP1.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2S)-1-(2-ethoxycarbonylcyclopenten-1-yl)pyrrolidine-2-carboxylate
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ethyl 1-(methylsulfamoyl)pyrrolidine-2-carboxylate
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ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
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ethyl 1-(2-methylidenebutyl)pyrrolidine-2-carboxylate
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CID 62028361

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate (CID 121013040) is ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate is CCOC(=O)/C=C/N1CCC[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate?
The InChIKey is KHHUVGUTLNOBMJ-PCYYEKQGSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-16-11(14)7-9-13-8-5-6-10(13)12(15)17-4-2/h7,9-10H,3-6,8H2,1-2H3/b9-7+/t10-/m0/s1.
What are the key properties of ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 121013040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).