ethyl 3-(ethylamino)-3-oxopropanoate

C7H13NO3 — CID 12510522

IUPACethyl 3-(ethylamino)-3-oxopropanoate
SMILESCCNC(=O)CC(=O)OCC
InChIInChI=1S/C7H13NO3/c1-3-8-6(9)5-7(10)11-4-2/h3-5H2,1-2H3,(H,8,9)
InChIKeyYPCIAPYFQQPVMR-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.08
Rot. Bonds4

About ethyl 3-(ethylamino)-3-oxopropanoate

ethyl 3-(ethylamino)-3-oxopropanoate (PubChem CID 12510522) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is ethyl 3-(ethylamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(ethylamino)-3-oxopropanoate
PubChem CID12510522
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Nameethyl 3-(ethylamino)-3-oxopropanoate
SMILESCCNC(=O)CC(=O)OCC
InChIInChI=1S/C7H13NO3/c1-3-8-6(9)5-7(10)11-4-2/h3-5H2,1-2H3,(H,8,9)
InChIKeyYPCIAPYFQQPVMR-UHFFFAOYSA-N
XLogP0.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.08
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-(ethylamino)-3-oxopropanoate?
The IUPAC name of ethyl 3-(ethylamino)-3-oxopropanoate (CID 12510522) is ethyl 3-(ethylamino)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(ethylamino)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(ethylamino)-3-oxopropanoate is CCNC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-(ethylamino)-3-oxopropanoate?
The InChIKey is YPCIAPYFQQPVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-8-6(9)5-7(10)11-4-2/h3-5H2,1-2H3,(H,8,9).
What are the key properties of ethyl 3-(ethylamino)-3-oxopropanoate?
ethyl 3-(ethylamino)-3-oxopropanoate has a molecular weight of 159.18 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(ethylamino)-3-oxopropanoate is sourced from PubChem (CID 12510522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).