methyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate

C11H21NO2 — CID 77075953

IUPACmethyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate
SMILESCCN(CC=C(C)C(=O)OC)C(C)C
InChIInChI=1S/C11H21NO2/c1-6-12(9(2)3)8-7-10(4)11(13)14-5/h7,9H,6,8H2,1-5H3
InChIKeyUIKHJWOAXOHTOP-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.84
Rot. Bonds5

About methyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate

methyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate (PubChem CID 77075953) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is methyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate
PubChem CID77075953
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namemethyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate
SMILESCCN(CC=C(C)C(=O)OC)C(C)C
InChIInChI=1S/C11H21NO2/c1-6-12(9(2)3)8-7-10(4)11(13)14-5/h7,9H,6,8H2,1-5H3
InChIKeyUIKHJWOAXOHTOP-UHFFFAOYSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate (CID 77075953) is methyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate is CCN(CC=C(C)C(=O)OC)C(C)C.
What is the InChIKey of methyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate?
The InChIKey is UIKHJWOAXOHTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-6-12(9(2)3)8-7-10(4)11(13)14-5/h7,9H,6,8H2,1-5H3.
What are the key properties of methyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate?
methyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate has a molecular weight of 199.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate is sourced from PubChem (CID 77075953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).