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

C12H22N2O2 — CID 103239691

IUPACmethyl 2-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCC1CCN(C)C1
InChIInChI=1S/C12H22N2O2/c1-10(12(15)16-3)4-6-13-8-11-5-7-14(2)9-11/h4,11,13H,5-9H2,1-3H3
InChIKeySKJNYJYSXGDZPM-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.65
Rot. Bonds5

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

methyl 2-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]but-2-enoate (PubChem CID 103239691) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]but-2-enoate
PubChem CID103239691
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namemethyl 2-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCC1CCN(C)C1
InChIInChI=1S/C12H22N2O2/c1-10(12(15)16-3)4-6-13-8-11-5-7-14(2)9-11/h4,11,13H,5-9H2,1-3H3
InChIKeySKJNYJYSXGDZPM-UHFFFAOYSA-N
XLogP0.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.65
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 (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate
CID 171483993
Ethyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]prop-2-enoate
CID 64114858
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
4-[3-(Aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoic acid
CID 77074217
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 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate
CID 77101776
Methyl 4-(3,4-dimethylpyrrolidin-1-yl)-2-methylbut-2-enoate
CID 79188168
Methyl 2-methyl-4-[methyl-[3-(methylamino)propyl]amino]but-2-enoate
CID 80396252
ethyl (E)-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate
CID 80547277

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]but-2-enoate (CID 103239691) is methyl 2-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]but-2-enoate is COC(=O)C(C)=CCNCC1CCN(C)C1.
What is the InChIKey of methyl 2-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]but-2-enoate?
The InChIKey is SKJNYJYSXGDZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-10(12(15)16-3)4-6-13-8-11-5-7-14(2)9-11/h4,11,13H,5-9H2,1-3H3.
What are the key properties of methyl 2-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]but-2-enoate?
methyl 2-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]but-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]but-2-enoate is sourced from PubChem (CID 103239691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).