methyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate

C13H24N2O2 — CID 103250658

IUPACmethyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate
SMILESCOC(=O)C(C)=CCNCCCN1CCCC1
InChIInChI=1S/C13H24N2O2/c1-12(13(16)17-2)6-8-14-7-5-11-15-9-3-4-10-15/h6,14H,3-5,7-11H2,1-2H3
InChIKeyHIJQGCRJLUTUFK-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.18
Rot. Bonds7

About methyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate

methyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate (PubChem CID 103250658) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate
PubChem CID103250658
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Namemethyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate
SMILESCOC(=O)C(C)=CCNCCCN1CCCC1
InChIInChI=1S/C13H24N2O2/c1-12(13(16)17-2)6-8-14-7-5-11-15-9-3-4-10-15/h6,14H,3-5,7-11H2,1-2H3
InChIKeyHIJQGCRJLUTUFK-UHFFFAOYSA-N
XLogP1.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-methyl-4-(propylamino)but-2-enoate
CID 88454795
Ethyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate
CID 90793810
methyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate
CID 171483993
Methyl 2-methylprop-2-enoate;pyrrolidine
CID 175574469
Methyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate
CID 77074050
Methyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate
CID 77074098
Methyl 4-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbut-2-enoate
CID 77074100
Methyl 2-methyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]but-2-enoate
CID 77074166
Methyl 2-methyl-4-[methyl-[2-(methylamino)ethyl]amino]but-2-enoate
CID 77074171
Methyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate
CID 77074196
Methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate
CID 77074216
Methyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate
CID 77074943

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate (CID 103250658) is methyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate is COC(=O)C(C)=CCNCCCN1CCCC1.
What is the InChIKey of methyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate?
The InChIKey is HIJQGCRJLUTUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-12(13(16)17-2)6-8-14-7-5-11-15-9-3-4-10-15/h6,14H,3-5,7-11H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate?
methyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate has a molecular weight of 240.35 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate is sourced from PubChem (CID 103250658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).