methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate

C11H20N2O2 — CID 77074216

IUPACmethyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(CN)C1
InChIInChI=1S/C11H20N2O2/c1-9(11(14)15-2)3-5-13-6-4-10(7-12)8-13/h3,10H,4-8,12H2,1-2H3
InChIKeyLAGDFEWJCWYNDA-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.39
Rot. Bonds4

About methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate

methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate (PubChem CID 77074216) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate
PubChem CID77074216
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Namemethyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(CN)C1
InChIInChI=1S/C11H20N2O2/c1-9(11(14)15-2)3-5-13-6-4-10(7-12)8-13/h3,10H,4-8,12H2,1-2H3
InChIKeyLAGDFEWJCWYNDA-UHFFFAOYSA-N
XLogP0.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate
CID 144722924
methyl (E)-4-(3-methylpyrrolidin-1-yl)but-2-enoate
CID 144722925
Ethyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]prop-2-enoate
CID 64114858
4-[3-(Aminomethyl)pyrrolidin-1-yl]-3-methylbut-2-enoic acid
CID 77006336
Methyl 2-methyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]but-2-enoate
CID 77074166
Methyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate
CID 77074196
4-[3-(Aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoic acid
CID 77074217
Methyl 2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoate
CID 77074394
Methyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate
CID 77074943
Methyl 2-methyl-4-(3-methylpyrrolidin-1-yl)but-2-enoate
CID 77075176
Methyl 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate
CID 77075287
Methyl 2-methyl-4-[methyl(3-methylbutyl)amino]but-2-enoate
CID 77075967

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate (CID 77074216) is methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate is COC(=O)C(C)=CCN1CCC(CN)C1.
What is the InChIKey of methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate?
The InChIKey is LAGDFEWJCWYNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-9(11(14)15-2)3-5-13-6-4-10(7-12)8-13/h3,10H,4-8,12H2,1-2H3.
What are the key properties of methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate?
methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 77074216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).