ethyl 3-(benzylamino)-3-oxopropanoate

C12H15NO3 — CID 11379032

IUPACethyl 3-(benzylamino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1ccccc1
InChIInChI=1S/C12H15NO3/c1-2-16-12(15)8-11(14)13-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)
InChIKeyMPAGGJGTAABULX-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.26
Rot. Bonds5

About ethyl 3-(benzylamino)-3-oxopropanoate

ethyl 3-(benzylamino)-3-oxopropanoate (PubChem CID 11379032) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl 3-(benzylamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(benzylamino)-3-oxopropanoate
PubChem CID11379032
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl 3-(benzylamino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1ccccc1
InChIInChI=1S/C12H15NO3/c1-2-16-12(15)8-11(14)13-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)
InChIKeyMPAGGJGTAABULX-UHFFFAOYSA-N
XLogP1.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.26
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 ethyl 3-(benzylamino)-3-oxopropanoate?
The IUPAC name of ethyl 3-(benzylamino)-3-oxopropanoate (CID 11379032) is ethyl 3-(benzylamino)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(benzylamino)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(benzylamino)-3-oxopropanoate is CCOC(=O)CC(=O)NCc1ccccc1.
What is the InChIKey of ethyl 3-(benzylamino)-3-oxopropanoate?
The InChIKey is MPAGGJGTAABULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-16-12(15)8-11(14)13-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14).
What are the key properties of ethyl 3-(benzylamino)-3-oxopropanoate?
ethyl 3-(benzylamino)-3-oxopropanoate has a molecular weight of 221.26 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylamino)-3-oxopropanoate is sourced from PubChem (CID 11379032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).