ethyl 3-(2-chlorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate

C16H20ClNO5 — CID 118144070

IUPACethyl 3-(2-chlorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
SMILESCCOC(=O)CC(=O)NC(CC(=O)OCC)c1ccccc1Cl
InChIInChI=1S/C16H20ClNO5/c1-3-22-15(20)9-13(11-7-5-6-8-12(11)17)18-14(19)10-16(21)23-4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKeyYWJPWVVDBPBZAZ-UHFFFAOYSA-N
MW341.79 g/mol
LogP2.40
Rot. Bonds8

About ethyl 3-(2-chlorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate

ethyl 3-(2-chlorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate (PubChem CID 118144070) has the molecular formula C16H20ClNO5 and a molecular weight of 341.79 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
PubChem CID118144070
Molecular FormulaC16H20ClNO5
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Nameethyl 3-(2-chlorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
SMILESCCOC(=O)CC(=O)NC(CC(=O)OCC)c1ccccc1Cl
InChIInChI=1S/C16H20ClNO5/c1-3-22-15(20)9-13(11-7-5-6-8-12(11)17)18-14(19)10-16(21)23-4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKeyYWJPWVVDBPBZAZ-UHFFFAOYSA-N
XLogP2.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-chlorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate (CID 118144070) is ethyl 3-(2-chlorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate is CCOC(=O)CC(=O)NC(CC(=O)OCC)c1ccccc1Cl.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate?
The InChIKey is YWJPWVVDBPBZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO5/c1-3-22-15(20)9-13(11-7-5-6-8-12(11)17)18-14(19)10-16(21)23-4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,19).
What are the key properties of ethyl 3-(2-chlorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate?
ethyl 3-(2-chlorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate has a molecular weight of 341.79 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate is sourced from PubChem (CID 118144070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).