diethyl 1-acetylpyrrolidine-2,2-dicarboxylate

C12H19NO5 — CID 11514407

IUPACdiethyl 1-acetylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCN1C(C)=O
InChIInChI=1S/C12H19NO5/c1-4-17-10(15)12(11(16)18-5-2)7-6-8-13(12)9(3)14/h4-8H2,1-3H3
InChIKeyNVVJAHLNSIYFHI-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.49
Rot. Bonds4

About diethyl 1-acetylpyrrolidine-2,2-dicarboxylate

diethyl 1-acetylpyrrolidine-2,2-dicarboxylate (PubChem CID 11514407) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is diethyl 1-acetylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetylpyrrolidine-2,2-dicarboxylate
PubChem CID11514407
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namediethyl 1-acetylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCN1C(C)=O
InChIInChI=1S/C12H19NO5/c1-4-17-10(15)12(11(16)18-5-2)7-6-8-13(12)9(3)14/h4-8H2,1-3H3
InChIKeyNVVJAHLNSIYFHI-UHFFFAOYSA-N
XLogP0.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.49
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-acetylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-acetylpyrrolidine-2,2-dicarboxylate (CID 11514407) is diethyl 1-acetylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-acetylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-acetylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCCN1C(C)=O.
What is the InChIKey of diethyl 1-acetylpyrrolidine-2,2-dicarboxylate?
The InChIKey is NVVJAHLNSIYFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-17-10(15)12(11(16)18-5-2)7-6-8-13(12)9(3)14/h4-8H2,1-3H3.
What are the key properties of diethyl 1-acetylpyrrolidine-2,2-dicarboxylate?
diethyl 1-acetylpyrrolidine-2,2-dicarboxylate has a molecular weight of 257.29 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-acetylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 11514407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).