methyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate

C12H21NO2 — CID 79188168

IUPACmethyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CC(C)C(C)C1
InChIInChI=1S/C12H21NO2/c1-9(12(14)15-4)5-6-13-7-10(2)11(3)8-13/h5,10-11H,6-8H2,1-4H3
InChIKeyGGFWOJSPSNOGCO-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.69
Rot. Bonds3

About methyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate

methyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate (PubChem CID 79188168) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate
PubChem CID79188168
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CC(C)C(C)C1
InChIInChI=1S/C12H21NO2/c1-9(12(14)15-4)5-6-13-7-10(2)11(3)8-13/h5,10-11H,6-8H2,1-4H3
InChIKeyGGFWOJSPSNOGCO-UHFFFAOYSA-N
XLogP1.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate (CID 79188168) is methyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate is COC(=O)C(C)=CCN1CC(C)C(C)C1.
What is the InChIKey of methyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate?
The InChIKey is GGFWOJSPSNOGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(12(14)15-4)5-6-13-7-10(2)11(3)8-13/h5,10-11H,6-8H2,1-4H3.
What are the key properties of methyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate?
methyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate has a molecular weight of 211.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 79188168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).