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

C12H19NO6 — CID 70799417

IUPACdiethyl 1-acetyl-5-hydroxypyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(O)N1C(C)=O
InChIInChI=1S/C12H19NO6/c1-4-18-10(16)12(11(17)19-5-2)7-6-9(15)13(12)8(3)14/h9,15H,4-7H2,1-3H3
InChIKeyFNDOEHDENWQMQM-UHFFFAOYSA-N
MW273.28 g/mol
LogP-0.19
Rot. Bonds4

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

diethyl 1-acetyl-5-hydroxypyrrolidine-2,2-dicarboxylate (PubChem CID 70799417) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is diethyl 1-acetyl-5-hydroxypyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyl-5-hydroxypyrrolidine-2,2-dicarboxylate
PubChem CID70799417
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namediethyl 1-acetyl-5-hydroxypyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(O)N1C(C)=O
InChIInChI=1S/C12H19NO6/c1-4-18-10(16)12(11(17)19-5-2)7-6-9(15)13(12)8(3)14/h9,15H,4-7H2,1-3H3
InChIKeyFNDOEHDENWQMQM-UHFFFAOYSA-N
XLogP-0.19
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 5-0.19
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-5-hydroxypyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-acetyl-5-hydroxypyrrolidine-2,2-dicarboxylate (CID 70799417) is diethyl 1-acetyl-5-hydroxypyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyl-5-hydroxypyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-acetyl-5-hydroxypyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(O)N1C(C)=O.
What is the InChIKey of diethyl 1-acetyl-5-hydroxypyrrolidine-2,2-dicarboxylate?
The InChIKey is FNDOEHDENWQMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-4-18-10(16)12(11(17)19-5-2)7-6-9(15)13(12)8(3)14/h9,15H,4-7H2,1-3H3.
What are the key properties of diethyl 1-acetyl-5-hydroxypyrrolidine-2,2-dicarboxylate?
diethyl 1-acetyl-5-hydroxypyrrolidine-2,2-dicarboxylate has a molecular weight of 273.28 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-acetyl-5-hydroxypyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 70799417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).