methyl (4E)-5-oxo-1-propyl-4-propylidenepyrrolidine-3-carboxylate

C12H19NO3 — CID 11424648

IUPACmethyl (4E)-5-oxo-1-propyl-4-propylidenepyrrolidine-3-carboxylate
SMILESCC/C=C1/C(=O)N(CCC)CC1C(=O)OC
InChIInChI=1S/C12H19NO3/c1-4-6-9-10(12(15)16-3)8-13(7-5-2)11(9)14/h6,10H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyQWGRJYNWYXPMRR-RMKNXTFCSA-N
MW225.29 g/mol
LogP1.36
Rot. Bonds4

About methyl (4E)-5-oxo-1-propyl-4-propylidenepyrrolidine-3-carboxylate

methyl (4E)-5-oxo-1-propyl-4-propylidenepyrrolidine-3-carboxylate (PubChem CID 11424648) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (4E)-5-oxo-1-propyl-4-propylidenepyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-5-oxo-1-propyl-4-propylidenepyrrolidine-3-carboxylate
PubChem CID11424648
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl (4E)-5-oxo-1-propyl-4-propylidenepyrrolidine-3-carboxylate
SMILESCC/C=C1/C(=O)N(CCC)CC1C(=O)OC
InChIInChI=1S/C12H19NO3/c1-4-6-9-10(12(15)16-3)8-13(7-5-2)11(9)14/h6,10H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyQWGRJYNWYXPMRR-RMKNXTFCSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4E)-5-oxo-1-propyl-4-propylidenepyrrolidine-3-carboxylate?
The IUPAC name of methyl (4E)-5-oxo-1-propyl-4-propylidenepyrrolidine-3-carboxylate (CID 11424648) is methyl (4E)-5-oxo-1-propyl-4-propylidenepyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (4E)-5-oxo-1-propyl-4-propylidenepyrrolidine-3-carboxylate?
The canonical SMILES for methyl (4E)-5-oxo-1-propyl-4-propylidenepyrrolidine-3-carboxylate is CC/C=C1/C(=O)N(CCC)CC1C(=O)OC.
What is the InChIKey of methyl (4E)-5-oxo-1-propyl-4-propylidenepyrrolidine-3-carboxylate?
The InChIKey is QWGRJYNWYXPMRR-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-6-9-10(12(15)16-3)8-13(7-5-2)11(9)14/h6,10H,4-5,7-8H2,1-3H3/b9-6+.
What are the key properties of methyl (4E)-5-oxo-1-propyl-4-propylidenepyrrolidine-3-carboxylate?
methyl (4E)-5-oxo-1-propyl-4-propylidenepyrrolidine-3-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-5-oxo-1-propyl-4-propylidenepyrrolidine-3-carboxylate is sourced from PubChem (CID 11424648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).