ethyl 4-[(2-ethoxy-2-oxoethyl)-ethylamino]-4-oxobutanoate

C12H21NO5 — CID 54900716

IUPACethyl 4-[(2-ethoxy-2-oxoethyl)-ethylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CC)CC(=O)OCC
InChIInChI=1S/C12H21NO5/c1-4-13(9-12(16)18-6-3)10(14)7-8-11(15)17-5-2/h4-9H2,1-3H3
InChIKeyPFPKSELGJXGIEV-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.74
Rot. Bonds8

About ethyl 4-[(2-ethoxy-2-oxoethyl)-ethylamino]-4-oxobutanoate

ethyl 4-[(2-ethoxy-2-oxoethyl)-ethylamino]-4-oxobutanoate (PubChem CID 54900716) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl 4-[(2-ethoxy-2-oxoethyl)-ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2-ethoxy-2-oxoethyl)-ethylamino]-4-oxobutanoate
PubChem CID54900716
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nameethyl 4-[(2-ethoxy-2-oxoethyl)-ethylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CC)CC(=O)OCC
InChIInChI=1S/C12H21NO5/c1-4-13(9-12(16)18-6-3)10(14)7-8-11(15)17-5-2/h4-9H2,1-3H3
InChIKeyPFPKSELGJXGIEV-UHFFFAOYSA-N
XLogP0.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3839388
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CID 280750
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CID 9550559
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-ethoxy-2-oxoethyl)-ethylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(2-ethoxy-2-oxoethyl)-ethylamino]-4-oxobutanoate (CID 54900716) is ethyl 4-[(2-ethoxy-2-oxoethyl)-ethylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(2-ethoxy-2-oxoethyl)-ethylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(2-ethoxy-2-oxoethyl)-ethylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CC)CC(=O)OCC.
What is the InChIKey of ethyl 4-[(2-ethoxy-2-oxoethyl)-ethylamino]-4-oxobutanoate?
The InChIKey is PFPKSELGJXGIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-4-13(9-12(16)18-6-3)10(14)7-8-11(15)17-5-2/h4-9H2,1-3H3.
What are the key properties of ethyl 4-[(2-ethoxy-2-oxoethyl)-ethylamino]-4-oxobutanoate?
ethyl 4-[(2-ethoxy-2-oxoethyl)-ethylamino]-4-oxobutanoate has a molecular weight of 259.30 g/mol, XLogP of 0.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-ethoxy-2-oxoethyl)-ethylamino]-4-oxobutanoate is sourced from PubChem (CID 54900716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).