methyl 3-(benzylamino)-3-oxopropanoate

C11H13NO3 — CID 11148446

IUPACmethyl 3-(benzylamino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)NCc1ccccc1
InChIInChI=1S/C11H13NO3/c1-15-11(14)7-10(13)12-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)
InChIKeyOZUAADDJYWWUAD-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.87
Rot. Bonds4

About methyl 3-(benzylamino)-3-oxopropanoate

methyl 3-(benzylamino)-3-oxopropanoate (PubChem CID 11148446) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 3-(benzylamino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(benzylamino)-3-oxopropanoate
PubChem CID11148446
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 3-(benzylamino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)NCc1ccccc1
InChIInChI=1S/C11H13NO3/c1-15-11(14)7-10(13)12-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)
InChIKeyOZUAADDJYWWUAD-UHFFFAOYSA-N
XLogP0.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzylamino)-3-oxopropanoate?
The IUPAC name of methyl 3-(benzylamino)-3-oxopropanoate (CID 11148446) is methyl 3-(benzylamino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(benzylamino)-3-oxopropanoate?
The canonical SMILES for methyl 3-(benzylamino)-3-oxopropanoate is COC(=O)CC(=O)NCc1ccccc1.
What is the InChIKey of methyl 3-(benzylamino)-3-oxopropanoate?
The InChIKey is OZUAADDJYWWUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-15-11(14)7-10(13)12-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13).
What are the key properties of methyl 3-(benzylamino)-3-oxopropanoate?
methyl 3-(benzylamino)-3-oxopropanoate has a molecular weight of 207.23 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzylamino)-3-oxopropanoate is sourced from PubChem (CID 11148446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).