methyl 2-[methyl(2-oxobut-3-enyl)amino]acetate

C8H13NO3 — CID 141252253

IUPACmethyl 2-[methyl(2-oxobut-3-enyl)amino]acetate
SMILESC=CC(=O)CN(C)CC(=O)OC
InChIInChI=1S/C8H13NO3/c1-4-7(10)5-9(2)6-8(11)12-3/h4H,1,5-6H2,2-3H3
InChIKeySEEXXGQOXHEIDD-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.15
Rot. Bonds5

About methyl 2-[methyl(2-oxobut-3-enyl)amino]acetate

methyl 2-[methyl(2-oxobut-3-enyl)amino]acetate (PubChem CID 141252253) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2-[methyl(2-oxobut-3-enyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl(2-oxobut-3-enyl)amino]acetate
PubChem CID141252253
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 2-[methyl(2-oxobut-3-enyl)amino]acetate
SMILESC=CC(=O)CN(C)CC(=O)OC
InChIInChI=1S/C8H13NO3/c1-4-7(10)5-9(2)6-8(11)12-3/h4H,1,5-6H2,2-3H3
InChIKeySEEXXGQOXHEIDD-UHFFFAOYSA-N
XLogP-0.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.15
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 2-[methyl(2-oxobut-3-enyl)amino]acetate?
The IUPAC name of methyl 2-[methyl(2-oxobut-3-enyl)amino]acetate (CID 141252253) is methyl 2-[methyl(2-oxobut-3-enyl)amino]acetate.
What is the SMILES notation for methyl 2-[methyl(2-oxobut-3-enyl)amino]acetate?
The canonical SMILES for methyl 2-[methyl(2-oxobut-3-enyl)amino]acetate is C=CC(=O)CN(C)CC(=O)OC.
What is the InChIKey of methyl 2-[methyl(2-oxobut-3-enyl)amino]acetate?
The InChIKey is SEEXXGQOXHEIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-7(10)5-9(2)6-8(11)12-3/h4H,1,5-6H2,2-3H3.
What are the key properties of methyl 2-[methyl(2-oxobut-3-enyl)amino]acetate?
methyl 2-[methyl(2-oxobut-3-enyl)amino]acetate has a molecular weight of 171.20 g/mol, XLogP of -0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl(2-oxobut-3-enyl)amino]acetate is sourced from PubChem (CID 141252253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).