methyl 2-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate

C11H18N2O3 — CID 116675657

IUPACmethyl 2-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)C(C)=C1CNC1
InChIInChI=1S/C11H18N2O3/c1-7(8-5-12-6-8)9(14)13-11(2,3)10(15)16-4/h12H,5-6H2,1-4H3,(H,13,14)
InChIKeyHBOVSMCVNIDXDI-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.03
Rot. Bonds3

About methyl 2-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate

methyl 2-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate (PubChem CID 116675657) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 2-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate
PubChem CID116675657
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl 2-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)C(C)=C1CNC1
InChIInChI=1S/C11H18N2O3/c1-7(8-5-12-6-8)9(14)13-11(2,3)10(15)16-4/h12H,5-6H2,1-4H3,(H,13,14)
InChIKeyHBOVSMCVNIDXDI-UHFFFAOYSA-N
XLogP-0.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
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-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate (CID 116675657) is methyl 2-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)C(C)=C1CNC1.
What is the InChIKey of methyl 2-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate?
The InChIKey is HBOVSMCVNIDXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-7(8-5-12-6-8)9(14)13-11(2,3)10(15)16-4/h12H,5-6H2,1-4H3,(H,13,14).
What are the key properties of methyl 2-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate?
methyl 2-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate has a molecular weight of 226.28 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate is sourced from PubChem (CID 116675657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).