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

C14H26N2O2 — CID 103243774

IUPACmethyl 2-methyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCC1CCN(C(C)C)C1
InChIInChI=1S/C14H26N2O2/c1-11(2)16-8-6-13(10-16)9-15-7-5-12(3)14(17)18-4/h5,11,13,15H,6-10H2,1-4H3
InChIKeyNGFVUDTVHJJQAL-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.43
Rot. Bonds6

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

methyl 2-methyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]but-2-enoate (PubChem CID 103243774) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is methyl 2-methyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]but-2-enoate
PubChem CID103243774
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Namemethyl 2-methyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCC1CCN(C(C)C)C1
InChIInChI=1S/C14H26N2O2/c1-11(2)16-8-6-13(10-16)9-15-7-5-12(3)14(17)18-4/h5,11,13,15H,6-10H2,1-4H3
InChIKeyNGFVUDTVHJJQAL-UHFFFAOYSA-N
XLogP1.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.43
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-(butylamino)-3-methylbutyl]amino]but-2-enoate
CID 130433362
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-[(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-(3-methylpyrrolidin-1-yl)but-2-enoate
CID 77075176
Methyl 2-methyl-4-[methyl(piperidin-4-yl)amino]but-2-enoate
CID 77075192
Methyl 2-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoate
CID 77075194
Methyl 4-[ethyl(piperidin-4-yl)amino]-2-methylbut-2-enoate
CID 77075285
Methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate
CID 77101776
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-propan-2-ylpyrrolidin-3-yl)methylamino]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]but-2-enoate (CID 103243774) is methyl 2-methyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]but-2-enoate is COC(=O)C(C)=CCNCC1CCN(C(C)C)C1.
What is the InChIKey of methyl 2-methyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]but-2-enoate?
The InChIKey is NGFVUDTVHJJQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-11(2)16-8-6-13(10-16)9-15-7-5-12(3)14(17)18-4/h5,11,13,15H,6-10H2,1-4H3.
What are the key properties of methyl 2-methyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]but-2-enoate?
methyl 2-methyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]but-2-enoate has a molecular weight of 254.37 g/mol, XLogP of 1.43, 6 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-propan-2-ylpyrrolidin-3-yl)methylamino]but-2-enoate is sourced from PubChem (CID 103243774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).