2-[methyl(3-oxobutanoyl)amino]ethyl 2-methylprop-2-enoate

C11H17NO4 — CID 91692122

IUPAC2-[methyl(3-oxobutanoyl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C)C(=O)CC(C)=O
InChIInChI=1S/C11H17NO4/c1-8(2)11(15)16-6-5-12(4)10(14)7-9(3)13/h1,5-7H2,2-4H3
InChIKeyRFTMUDPWBGJDBV-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.54
Rot. Bonds6

About 2-[methyl(3-oxobutanoyl)amino]ethyl 2-methylprop-2-enoate

2-[methyl(3-oxobutanoyl)amino]ethyl 2-methylprop-2-enoate (PubChem CID 91692122) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[methyl(3-oxobutanoyl)amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[methyl(3-oxobutanoyl)amino]ethyl 2-methylprop-2-enoate
PubChem CID91692122
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-[methyl(3-oxobutanoyl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C)C(=O)CC(C)=O
InChIInChI=1S/C11H17NO4/c1-8(2)11(15)16-6-5-12(4)10(14)7-9(3)13/h1,5-7H2,2-4H3
InChIKeyRFTMUDPWBGJDBV-UHFFFAOYSA-N
XLogP0.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3-oxobutanoyl)amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[methyl(3-oxobutanoyl)amino]ethyl 2-methylprop-2-enoate (CID 91692122) is 2-[methyl(3-oxobutanoyl)amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[methyl(3-oxobutanoyl)amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[methyl(3-oxobutanoyl)amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(C)C(=O)CC(C)=O.
What is the InChIKey of 2-[methyl(3-oxobutanoyl)amino]ethyl 2-methylprop-2-enoate?
The InChIKey is RFTMUDPWBGJDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8(2)11(15)16-6-5-12(4)10(14)7-9(3)13/h1,5-7H2,2-4H3.
What are the key properties of 2-[methyl(3-oxobutanoyl)amino]ethyl 2-methylprop-2-enoate?
2-[methyl(3-oxobutanoyl)amino]ethyl 2-methylprop-2-enoate has a molecular weight of 227.26 g/mol, XLogP of 0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3-oxobutanoyl)amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 91692122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).