copper(1+);4-O-ethyl 2-O-methyl (2S,5S)-5-phenyl-1,2,3,5-tetrahydropyrrol-3-ide-2,4-dicarboxylate

C15H16CuNO4 — CID 162404077

IUPACcopper(1+);4-O-ethyl 2-O-methyl (2S,5S)-5-phenyl-1,2,3,5-tetrahydropyrrol-3-ide-2,4-dicarboxylate
SMILESCCOC(=O)C1=[C-][C@@H](C(=O)OC)N[C@H]1c1ccccc1.[Cu+]
InChIInChI=1S/C15H16NO4.Cu/c1-3-20-14(17)11-9-12(15(18)19-2)16-13(11)10-7-5-4-6-8-10;/h4-8,12-13,16H,3H2,1-2H3;/q-1;+1/t12-,13-;/m0./s1
InChIKeyWRDVAMBYRRGITJ-QNTKWALQSA-N
MW337.84 g/mol
LogP1.16
Rot. Bonds4

About copper(1+);4-O-ethyl 2-O-methyl (2S,5S)-5-phenyl-1,2,3,5-tetrahydropyrrol-3-ide-2,4-dicarboxylate

copper(1+);4-O-ethyl 2-O-methyl (2S,5S)-5-phenyl-1,2,3,5-tetrahydropyrrol-3-ide-2,4-dicarboxylate (PubChem CID 162404077) has the molecular formula C15H16CuNO4 and a molecular weight of 337.84 g/mol. Its IUPAC name is copper(1+);4-O-ethyl 2-O-methyl (2S,5S)-5-phenyl-1,2,3,5-tetrahydropyrrol-3-ide-2,4-dicarboxylate.

Molecular Properties

Compound Namecopper(1+);4-O-ethyl 2-O-methyl (2S,5S)-5-phenyl-1,2,3,5-tetrahydropyrrol-3-ide-2,4-dicarboxylate
PubChem CID162404077
Molecular FormulaC15H16CuNO4
Molecular Weight337.84 g/mol
Exact Mass337.04
IUPAC Namecopper(1+);4-O-ethyl 2-O-methyl (2S,5S)-5-phenyl-1,2,3,5-tetrahydropyrrol-3-ide-2,4-dicarboxylate
SMILESCCOC(=O)C1=[C-][C@@H](C(=O)OC)N[C@H]1c1ccccc1.[Cu+]
InChIInChI=1S/C15H16NO4.Cu/c1-3-20-14(17)11-9-12(15(18)19-2)16-13(11)10-7-5-4-6-8-10;/h4-8,12-13,16H,3H2,1-2H3;/q-1;+1/t12-,13-;/m0./s1
InChIKeyWRDVAMBYRRGITJ-QNTKWALQSA-N
XLogP1.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of copper(1+);4-O-ethyl 2-O-methyl (2S,5S)-5-phenyl-1,2,3,5-tetrahydropyrrol-3-ide-2,4-dicarboxylate?
The IUPAC name of copper(1+);4-O-ethyl 2-O-methyl (2S,5S)-5-phenyl-1,2,3,5-tetrahydropyrrol-3-ide-2,4-dicarboxylate (CID 162404077) is copper(1+);4-O-ethyl 2-O-methyl (2S,5S)-5-phenyl-1,2,3,5-tetrahydropyrrol-3-ide-2,4-dicarboxylate.
What is the SMILES notation for copper(1+);4-O-ethyl 2-O-methyl (2S,5S)-5-phenyl-1,2,3,5-tetrahydropyrrol-3-ide-2,4-dicarboxylate?
The canonical SMILES for copper(1+);4-O-ethyl 2-O-methyl (2S,5S)-5-phenyl-1,2,3,5-tetrahydropyrrol-3-ide-2,4-dicarboxylate is CCOC(=O)C1=[C-][C@@H](C(=O)OC)N[C@H]1c1ccccc1.[Cu+].
What is the InChIKey of copper(1+);4-O-ethyl 2-O-methyl (2S,5S)-5-phenyl-1,2,3,5-tetrahydropyrrol-3-ide-2,4-dicarboxylate?
The InChIKey is WRDVAMBYRRGITJ-QNTKWALQSA-N. The full InChI is InChI=1S/C15H16NO4.Cu/c1-3-20-14(17)11-9-12(15(18)19-2)16-13(11)10-7-5-4-6-8-10;/h4-8,12-13,16H,3H2,1-2H3;/q-1;+1/t12-,13-;/m0./s1.
What are the key properties of copper(1+);4-O-ethyl 2-O-methyl (2S,5S)-5-phenyl-1,2,3,5-tetrahydropyrrol-3-ide-2,4-dicarboxylate?
copper(1+);4-O-ethyl 2-O-methyl (2S,5S)-5-phenyl-1,2,3,5-tetrahydropyrrol-3-ide-2,4-dicarboxylate has a molecular weight of 337.84 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);4-O-ethyl 2-O-methyl (2S,5S)-5-phenyl-1,2,3,5-tetrahydropyrrol-3-ide-2,4-dicarboxylate is sourced from PubChem (CID 162404077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).