diethyl 1-acetyl-3-ethyl-5-hydroxypyrrolidine-2,2-dicarboxylate

C14H23NO6 — CID 11289610

IUPACdiethyl 1-acetyl-3-ethyl-5-hydroxypyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(CC)CC(O)N1C(C)=O
InChIInChI=1S/C14H23NO6/c1-5-10-8-11(17)15(9(4)16)14(10,12(18)20-6-2)13(19)21-7-3/h10-11,17H,5-8H2,1-4H3
InChIKeyRBZHSCYMROPXGB-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.45
Rot. Bonds5

About diethyl 1-acetyl-3-ethyl-5-hydroxypyrrolidine-2,2-dicarboxylate

diethyl 1-acetyl-3-ethyl-5-hydroxypyrrolidine-2,2-dicarboxylate (PubChem CID 11289610) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is diethyl 1-acetyl-3-ethyl-5-hydroxypyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyl-3-ethyl-5-hydroxypyrrolidine-2,2-dicarboxylate
PubChem CID11289610
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Namediethyl 1-acetyl-3-ethyl-5-hydroxypyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(CC)CC(O)N1C(C)=O
InChIInChI=1S/C14H23NO6/c1-5-10-8-11(17)15(9(4)16)14(10,12(18)20-6-2)13(19)21-7-3/h10-11,17H,5-8H2,1-4H3
InChIKeyRBZHSCYMROPXGB-UHFFFAOYSA-N
XLogP0.45
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-5-hydroxypyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-acetyl-3-ethyl-5-hydroxypyrrolidine-2,2-dicarboxylate (CID 11289610) is diethyl 1-acetyl-3-ethyl-5-hydroxypyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyl-3-ethyl-5-hydroxypyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-acetyl-3-ethyl-5-hydroxypyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(CC)CC(O)N1C(C)=O.
What is the InChIKey of diethyl 1-acetyl-3-ethyl-5-hydroxypyrrolidine-2,2-dicarboxylate?
The InChIKey is RBZHSCYMROPXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-5-10-8-11(17)15(9(4)16)14(10,12(18)20-6-2)13(19)21-7-3/h10-11,17H,5-8H2,1-4H3.
What are the key properties of diethyl 1-acetyl-3-ethyl-5-hydroxypyrrolidine-2,2-dicarboxylate?
diethyl 1-acetyl-3-ethyl-5-hydroxypyrrolidine-2,2-dicarboxylate has a molecular weight of 301.34 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-acetyl-3-ethyl-5-hydroxypyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 11289610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).