ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate

C15H22N2O4 — CID 75402536

IUPACethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/C(=O)NOC)c(C)n(CC)c1C
InChIInChI=1S/C15H22N2O4/c1-6-17-10(3)12(8-9-13(18)16-20-5)14(11(17)4)15(19)21-7-2/h8-9H,6-7H2,1-5H3,(H,16,18)/b9-8+
InChIKeyOPVAZUHWJYLUPY-CMDGGOBGSA-N
MW294.35 g/mol
LogP1.99
Rot. Bonds6

About ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 75402536) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID75402536
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nameethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/C(=O)NOC)c(C)n(CC)c1C
InChIInChI=1S/C15H22N2O4/c1-6-17-10(3)12(8-9-13(18)16-20-5)14(11(17)4)15(19)21-7-2/h8-9H,6-7H2,1-5H3,(H,16,18)/b9-8+
InChIKeyOPVAZUHWJYLUPY-CMDGGOBGSA-N
XLogP1.99
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 51278162
ethyl 4-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 71900707
ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 75365138
ethyl 1-ethyl-2,5-dimethyl-4-[3-oxo-3-[2-(1H-pyrrole-2-carbonyl)hydrazinyl]prop-1-enyl]pyrrole-3-carboxylate
CID 78829506
ethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 56529481
ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
CID 33377344
ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate
CID 56537888
ethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
CID 55552882
ethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate
CID 55979200
ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate
CID 78849296
ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
CID 41499226
4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate
CID 56642259

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate (CID 75402536) is ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(/C=C/C(=O)NOC)c(C)n(CC)c1C.
What is the InChIKey of ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is OPVAZUHWJYLUPY-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-6-17-10(3)12(8-9-13(18)16-20-5)14(11(17)4)15(19)21-7-2/h8-9H,6-7H2,1-5H3,(H,16,18)/b9-8+.
What are the key properties of ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 75402536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).