diethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate

C14H19NO4 — CID 11140023

IUPACdiethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC1CC#N
InChIInChI=1S/C14H19NO4/c1-4-18-12(16)14(13(17)19-5-2)8-10(3)11(9-14)6-7-15/h11H,3-6,8-9H2,1-2H3
InChIKeyAUPIGZHTFKHXNE-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.98
Rot. Bonds5

About diethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate

diethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 11140023) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is diethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID11140023
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namediethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC1CC#N
InChIInChI=1S/C14H19NO4/c1-4-18-12(16)14(13(17)19-5-2)8-10(3)11(9-14)6-7-15/h11H,3-6,8-9H2,1-2H3
InChIKeyAUPIGZHTFKHXNE-UHFFFAOYSA-N
XLogP1.98
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-(cyanomethyl)cyclopentane-1,1-dicarboxylate
CID 11288242
Dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244
Dimethyl 3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 15664802
dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 101487078
cis-diethyl (3S,4R)-3-methyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 101897662
Diethyl 4,4,5,5-tetracyano-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101900562
Dimethyl 3-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 102311059
trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 134947951
diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
CID 135020956
cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
CID 135043955
Scgopckyzhejjo-uhfffaoysa-
CID 21681346
ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate
CID 67556158

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate (CID 11140023) is diethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)CC1CC#N.
What is the InChIKey of diethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is AUPIGZHTFKHXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-18-12(16)14(13(17)19-5-2)8-10(3)11(9-14)6-7-15/h11H,3-6,8-9H2,1-2H3.
What are the key properties of diethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate?
diethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11140023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).