diethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate

C15H25NO5 — CID 14482016

IUPACdiethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate
SMILESCCCC1CCN(C(C)=O)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H25NO5/c1-5-8-12-9-10-16(11(4)17)15(12,13(18)20-6-2)14(19)21-7-3/h12H,5-10H2,1-4H3
InChIKeyUNDRTBPQDHWNJY-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.52
Rot. Bonds6

About diethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate

diethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate (PubChem CID 14482016) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is diethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate
PubChem CID14482016
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Namediethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate
SMILESCCCC1CCN(C(C)=O)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H25NO5/c1-5-8-12-9-10-16(11(4)17)15(12,13(18)20-6-2)14(19)21-7-3/h12H,5-10H2,1-4H3
InChIKeyUNDRTBPQDHWNJY-UHFFFAOYSA-N
XLogP1.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate (CID 14482016) is diethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate is CCCC1CCN(C(C)=O)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate?
The InChIKey is UNDRTBPQDHWNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-5-8-12-9-10-16(11(4)17)15(12,13(18)20-6-2)14(19)21-7-3/h12H,5-10H2,1-4H3.
What are the key properties of diethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate?
diethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate has a molecular weight of 299.37 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 14482016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).