diethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate

C13H21NO4 — CID 15429881

IUPACdiethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate
SMILESC=C1CN(C)C(C)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H21NO4/c1-6-17-11(15)13(12(16)18-7-2)9(3)8-14(5)10(13)4/h10H,3,6-8H2,1-2,4-5H3
InChIKeyWWUGNOKBUGJZMA-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.99
Rot. Bonds4

About diethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate

diethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate (PubChem CID 15429881) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is diethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate
PubChem CID15429881
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namediethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate
SMILESC=C1CN(C)C(C)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H21NO4/c1-6-17-11(15)13(12(16)18-7-2)9(3)8-14(5)10(13)4/h10H,3,6-8H2,1-2,4-5H3
InChIKeyWWUGNOKBUGJZMA-UHFFFAOYSA-N
XLogP0.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.99
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 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate
CID 177420023
diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 100987141
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885
ethyl 1-amino-2,3-dimethylcyclobutane-1-carboxylate
CID 130703819
diethyl 2-cyclohexyl-5,5-dimethyl-4-methylideneoxolane-3,3-dicarboxylate
CID 101161333
ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate
CID 20603009
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 134230679
ethyl 3,6-dimethylidene-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 118132077
ethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate
CID 155934058

Frequently Asked Questions

What is the IUPAC name of diethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate?
The IUPAC name of diethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate (CID 15429881) is diethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for diethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate?
The canonical SMILES for diethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate is C=C1CN(C)C(C)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate?
The InChIKey is WWUGNOKBUGJZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-6-17-11(15)13(12(16)18-7-2)9(3)8-14(5)10(13)4/h10H,3,6-8H2,1-2,4-5H3.
What are the key properties of diethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate?
diethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate has a molecular weight of 255.31 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 15429881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).