ethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate

C13H19NO5 — CID 135511021

IUPACethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)/C(C1=N[C@H](C(=O)OCC)CC1)=C(\C)O
InChIInChI=1S/C13H19NO5/c1-4-18-12(16)10-7-6-9(14-10)11(8(3)15)13(17)19-5-2/h10,15H,4-7H2,1-3H3/b11-8+/t10-/m0/s1
InChIKeyLIVRTMAUXUUSBQ-NGPGYTDTSA-N
MW269.30 g/mol
LogP1.55
Rot. Bonds5

About ethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate

ethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 135511021) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID135511021
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Nameethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)/C(C1=N[C@H](C(=O)OCC)CC1)=C(\C)O
InChIInChI=1S/C13H19NO5/c1-4-18-12(16)10-7-6-9(14-10)11(8(3)15)13(17)19-5-2/h10,15H,4-7H2,1-3H3/b11-8+/t10-/m0/s1
InChIKeyLIVRTMAUXUUSBQ-NGPGYTDTSA-N
XLogP1.55
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of ethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 135511021) is ethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate is CCOC(=O)/C(C1=N[C@H](C(=O)OCC)CC1)=C(\C)O.
What is the InChIKey of ethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is LIVRTMAUXUUSBQ-NGPGYTDTSA-N. The full InChI is InChI=1S/C13H19NO5/c1-4-18-12(16)10-7-6-9(14-10)11(8(3)15)13(17)19-5-2/h10,15H,4-7H2,1-3H3/b11-8+/t10-/m0/s1.
What are the key properties of ethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
ethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 135511021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).