diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate

C18H23NO4 — CID 102257993

IUPACdiethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate
SMILESC=C1CCN(Cc2ccccc2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H23NO4/c1-4-22-16(20)18(17(21)23-5-2)14(3)11-12-19(18)13-15-9-7-6-8-10-15/h6-10H,3-5,11-13H2,1-2H3
InChIKeySPPUCLXPFPJGNP-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.31
Rot. Bonds6

About diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate

diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate (PubChem CID 102257993) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate
PubChem CID102257993
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namediethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate
SMILESC=C1CCN(Cc2ccccc2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H23NO4/c1-4-22-16(20)18(17(21)23-5-2)14(3)11-12-19(18)13-15-9-7-6-8-10-15/h6-10H,3-5,11-13H2,1-2H3
InChIKeySPPUCLXPFPJGNP-UHFFFAOYSA-N
XLogP2.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate (CID 102257993) is diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate is C=C1CCN(Cc2ccccc2)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate?
The InChIKey is SPPUCLXPFPJGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-22-16(20)18(17(21)23-5-2)14(3)11-12-19(18)13-15-9-7-6-8-10-15/h6-10H,3-5,11-13H2,1-2H3.
What are the key properties of diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate?
diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 102257993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).