ethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate

C14H20N2O3 — CID 7203811

IUPACethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1C(=O)/C(=C\N2CCCCC2)N=C1C
InChIInChI=1S/C14H20N2O3/c1-3-19-14(18)12-10(2)15-11(13(12)17)9-16-7-5-4-6-8-16/h9,12H,3-8H2,1-2H3/b11-9+
InChIKeyNMWKKAGEESJOLV-PKNBQFBNSA-N
MW264.32 g/mol
LogP1.54
Rot. Bonds3

About ethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate

ethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate (PubChem CID 7203811) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate
PubChem CID7203811
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nameethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1C(=O)/C(=C\N2CCCCC2)N=C1C
InChIInChI=1S/C14H20N2O3/c1-3-19-14(18)12-10(2)15-11(13(12)17)9-16-7-5-4-6-8-16/h9,12H,3-8H2,1-2H3/b11-9+
InChIKeyNMWKKAGEESJOLV-PKNBQFBNSA-N
XLogP1.54
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate?
The IUPAC name of ethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate (CID 7203811) is ethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate is CCOC(=O)C1C(=O)/C(=C\N2CCCCC2)N=C1C.
What is the InChIKey of ethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate?
The InChIKey is NMWKKAGEESJOLV-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-19-14(18)12-10(2)15-11(13(12)17)9-16-7-5-4-6-8-16/h9,12H,3-8H2,1-2H3/b11-9+.
What are the key properties of ethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate?
ethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate is sourced from PubChem (CID 7203811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).