methyl 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate

C11H19NO2 — CID 77075176

IUPACmethyl 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(C)C1
InChIInChI=1S/C11H19NO2/c1-9-4-6-12(8-9)7-5-10(2)11(13)14-3/h5,9H,4,6-8H2,1-3H3
InChIKeyNDRIFVHFRDXKEV-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.45
Rot. Bonds3

About methyl 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate

methyl 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate (PubChem CID 77075176) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate
PubChem CID77075176
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(C)C1
InChIInChI=1S/C11H19NO2/c1-9-4-6-12(8-9)7-5-10(2)11(13)14-3/h5,9H,4,6-8H2,1-3H3
InChIKeyNDRIFVHFRDXKEV-UHFFFAOYSA-N
XLogP1.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.45
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 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate (CID 77075176) is methyl 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate is COC(=O)C(C)=CCN1CCC(C)C1.
What is the InChIKey of methyl 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate?
The InChIKey is NDRIFVHFRDXKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9-4-6-12(8-9)7-5-10(2)11(13)14-3/h5,9H,4,6-8H2,1-3H3.
What are the key properties of methyl 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate?
methyl 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate has a molecular weight of 197.28 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate is sourced from PubChem (CID 77075176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).