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

C13H24N2O2 — CID 77074196

IUPACmethyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate
SMILESCOC(=O)C(C)=CCN(C)CC1CCN(C)C1
InChIInChI=1S/C13H24N2O2/c1-11(13(16)17-4)5-7-14(2)9-12-6-8-15(3)10-12/h5,12H,6-10H2,1-4H3
InChIKeyGZTUCNGIHIXKJY-UHFFFAOYSA-N
MW240.35 g/mol
LogP0.99
Rot. Bonds5

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

methyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate (PubChem CID 77074196) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate
PubChem CID77074196
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Namemethyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate
SMILESCOC(=O)C(C)=CCN(C)CC1CCN(C)C1
InChIInChI=1S/C13H24N2O2/c1-11(13(16)17-4)5-7-14(2)9-12-6-8-15(3)10-12/h5,12H,6-10H2,1-4H3
InChIKeyGZTUCNGIHIXKJY-UHFFFAOYSA-N
XLogP0.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methyl-4-pyrrolidin-1-yl-but-2-enoic acid ethyl ester
CID 67188097
Ethyl 3-methyl-4-pyrrolidin-1-ylbut-2-enoate
CID 67188100
Ethyl 2-methyl-4-pyrrolidin-1-ylbut-2-enoate
CID 90793810
Methyl 1-[3-(dimethylamino)propyl]-2,5-dihydropyrrole-3-carboxylate
CID 117899418
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
methyl (E)-4-[methyl(3-methylbutyl)amino]but-2-enoate
CID 168197093
Ethyl 2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]prop-2-enoate
CID 64114450
3-Methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid
CID 77006287
Methyl 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate
CID 77074016
Methyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate
CID 77074050
Methyl 4-[cyclobutylmethyl(methyl)amino]-2-methylbut-2-enoate
CID 77074079

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate (CID 77074196) is methyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate is COC(=O)C(C)=CCN(C)CC1CCN(C)C1.
What is the InChIKey of methyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate?
The InChIKey is GZTUCNGIHIXKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-11(13(16)17-4)5-7-14(2)9-12-6-8-15(3)10-12/h5,12H,6-10H2,1-4H3.
What are the key properties of methyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate?
methyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate has a molecular weight of 240.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate is sourced from PubChem (CID 77074196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).