methyl (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate

C13H24N2O2 — CID 103239640

IUPACmethyl (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate
SMILESCCN1CCC(CNC/C=C(/C)C(=O)OC)C1
InChIInChI=1S/C13H24N2O2/c1-4-15-8-6-12(10-15)9-14-7-5-11(2)13(16)17-3/h5,12,14H,4,6-10H2,1-3H3/b11-5-
InChIKeyCHIFATNZCQOWEC-WZUFQYTHSA-N
MW240.35 g/mol
LogP1.04
Rot. Bonds6

About methyl (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate

methyl (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate (PubChem CID 103239640) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate
PubChem CID103239640
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Namemethyl (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate
SMILESCCN1CCC(CNC/C=C(/C)C(=O)OC)C1
InChIInChI=1S/C13H24N2O2/c1-4-15-8-6-12(10-15)9-14-7-5-11(2)13(16)17-3/h5,12,14H,4,6-10H2,1-3H3/b11-5-
InChIKeyCHIFATNZCQOWEC-WZUFQYTHSA-N
XLogP1.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.04
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 (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate (CID 103239640) is methyl (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate is CCN1CCC(CNC/C=C(/C)C(=O)OC)C1.
What is the InChIKey of methyl (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate?
The InChIKey is CHIFATNZCQOWEC-WZUFQYTHSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-4-15-8-6-12(10-15)9-14-7-5-11(2)13(16)17-3/h5,12,14H,4,6-10H2,1-3H3/b11-5-.
What are the key properties of methyl (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate?
methyl (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate has a molecular weight of 240.35 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 103239640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).