diethyl 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate

C13H19NO4 — CID 11288242

IUPACdiethyl 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(CC#N)C1
InChIInChI=1S/C13H19NO4/c1-3-17-11(15)13(12(16)18-4-2)7-5-10(9-13)6-8-14/h10H,3-7,9H2,1-2H3
InChIKeyZDUOACWIXIBOIF-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.81
Rot. Bonds5

About diethyl 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate

diethyl 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 11288242) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is diethyl 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate
PubChem CID11288242
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namediethyl 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(CC#N)C1
InChIInChI=1S/C13H19NO4/c1-3-17-11(15)13(12(16)18-4-2)7-5-10(9-13)6-8-14/h10H,3-7,9H2,1-2H3
InChIKeyZDUOACWIXIBOIF-UHFFFAOYSA-N
XLogP1.81
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.81
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 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate (CID 11288242) is diethyl 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(CC#N)C1.
What is the InChIKey of diethyl 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is ZDUOACWIXIBOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-17-11(15)13(12(16)18-4-2)7-5-10(9-13)6-8-14/h10H,3-7,9H2,1-2H3.
What are the key properties of diethyl 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate?
diethyl 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11288242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).