ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2,2-dimethyl-3-oxopropanoate

C13H23NO5 — CID 21448613

IUPACethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2,2-dimethyl-3-oxopropanoate
SMILESCCOC(=O)CCN(C)C(=O)C(C)(C)C(=O)OCC
InChIInChI=1S/C13H23NO5/c1-6-18-10(15)8-9-14(5)11(16)13(3,4)12(17)19-7-2/h6-9H2,1-5H3
InChIKeyFYTBGKCWNGIHTD-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.99
Rot. Bonds7

About ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2,2-dimethyl-3-oxopropanoate

ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2,2-dimethyl-3-oxopropanoate (PubChem CID 21448613) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2,2-dimethyl-3-oxopropanoate
PubChem CID21448613
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Nameethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2,2-dimethyl-3-oxopropanoate
SMILESCCOC(=O)CCN(C)C(=O)C(C)(C)C(=O)OCC
InChIInChI=1S/C13H23NO5/c1-6-18-10(15)8-9-14(5)11(16)13(3,4)12(17)19-7-2/h6-9H2,1-5H3
InChIKeyFYTBGKCWNGIHTD-UHFFFAOYSA-N
XLogP0.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.99
H-Bond Donors ≤ 50
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-[(3-ethoxy-3-oxopropyl)-methylamino]-2,2-dimethyl-3-oxopropanoate?
The IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2,2-dimethyl-3-oxopropanoate (CID 21448613) is ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2,2-dimethyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2,2-dimethyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2,2-dimethyl-3-oxopropanoate is CCOC(=O)CCN(C)C(=O)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2,2-dimethyl-3-oxopropanoate?
The InChIKey is FYTBGKCWNGIHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-6-18-10(15)8-9-14(5)11(16)13(3,4)12(17)19-7-2/h6-9H2,1-5H3.
What are the key properties of ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2,2-dimethyl-3-oxopropanoate?
ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2,2-dimethyl-3-oxopropanoate has a molecular weight of 273.33 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 21448613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).