diethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate

C11H20NO4+ — CID 87064033

IUPACdiethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate
SMILESCCOC(=O)C1CCC[N+]1(C)C(=O)OCC
InChIInChI=1S/C11H20NO4/c1-4-15-10(13)9-7-6-8-12(9,3)11(14)16-5-2/h9H,4-8H2,1-3H3/q+1
InChIKeyNFZNANJWASUEDU-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.32
Rot. Bonds3

About diethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate

diethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate (PubChem CID 87064033) has the molecular formula C11H20NO4+ and a molecular weight of 230.28 g/mol. Its IUPAC name is diethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate
PubChem CID87064033
Molecular FormulaC11H20NO4+
Molecular Weight230.28 g/mol
Exact Mass230.14
IUPAC Namediethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate
SMILESCCOC(=O)C1CCC[N+]1(C)C(=O)OCC
InChIInChI=1S/C11H20NO4/c1-4-15-10(13)9-7-6-8-12(9,3)11(14)16-5-2/h9H,4-8H2,1-3H3/q+1
InChIKeyNFZNANJWASUEDU-UHFFFAOYSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
CID 90115827
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 1-methyl-1-propylpiperidin-1-ium-4-carboxylate
CID 123260543
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl cyclobutanecarboxylate;formic acid
CID 158508137
ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 102427445
2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one
CID 123224808
ethyl 1-cyclobutylpiperidine-4-carboxylate
CID 91436949
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 4-(methylaminomethyl)cyclohexane-1-carboxylate
CID 20757661

Frequently Asked Questions

What is the IUPAC name of diethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate?
The IUPAC name of diethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate (CID 87064033) is diethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate.
What is the SMILES notation for diethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate?
The canonical SMILES for diethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate is CCOC(=O)C1CCC[N+]1(C)C(=O)OCC.
What is the InChIKey of diethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate?
The InChIKey is NFZNANJWASUEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NO4/c1-4-15-10(13)9-7-6-8-12(9,3)11(14)16-5-2/h9H,4-8H2,1-3H3/q+1.
What are the key properties of diethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate?
diethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate has a molecular weight of 230.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-methylpyrrolidin-1-ium-1,2-dicarboxylate is sourced from PubChem (CID 87064033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).