methyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-methylbut-2-enoate

C12H22N2O3 — CID 77076212

IUPACmethyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-methylbut-2-enoate
SMILESCCN(CC=C(C)C(=O)OC)CC(=O)N(C)C
InChIInChI=1S/C12H22N2O3/c1-6-14(9-11(15)13(3)4)8-7-10(2)12(16)17-5/h7H,6,8-9H2,1-5H3
InChIKeyFVJRULCZUGIOPQ-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.52
Rot. Bonds6

About methyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-methylbut-2-enoate

methyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-methylbut-2-enoate (PubChem CID 77076212) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-methylbut-2-enoate
PubChem CID77076212
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-methylbut-2-enoate
SMILESCCN(CC=C(C)C(=O)OC)CC(=O)N(C)C
InChIInChI=1S/C12H22N2O3/c1-6-14(9-11(15)13(3)4)8-7-10(2)12(16)17-5/h7H,6,8-9H2,1-5H3
InChIKeyFVJRULCZUGIOPQ-UHFFFAOYSA-N
XLogP0.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.52
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-methylbut-2-enoate (CID 77076212) is methyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-methylbut-2-enoate is CCN(CC=C(C)C(=O)OC)CC(=O)N(C)C.
What is the InChIKey of methyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-methylbut-2-enoate?
The InChIKey is FVJRULCZUGIOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-6-14(9-11(15)13(3)4)8-7-10(2)12(16)17-5/h7H,6,8-9H2,1-5H3.
What are the key properties of methyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-methylbut-2-enoate?
methyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-methylbut-2-enoate has a molecular weight of 242.32 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 77076212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).