ethyl 3-[acetyl-(2-ethoxy-2-oxoethyl)amino]butanoate

C12H21NO5 — CID 89297107

IUPACethyl 3-[acetyl-(2-ethoxy-2-oxoethyl)amino]butanoate
SMILESCCOC(=O)CC(C)N(CC(=O)OCC)C(C)=O
InChIInChI=1S/C12H21NO5/c1-5-17-11(15)7-9(3)13(10(4)14)8-12(16)18-6-2/h9H,5-8H2,1-4H3
InChIKeyFGSYOSZTWHCAIF-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.74
Rot. Bonds7

About ethyl 3-[acetyl-(2-ethoxy-2-oxoethyl)amino]butanoate

ethyl 3-[acetyl-(2-ethoxy-2-oxoethyl)amino]butanoate (PubChem CID 89297107) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl 3-[acetyl-(2-ethoxy-2-oxoethyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[acetyl-(2-ethoxy-2-oxoethyl)amino]butanoate
PubChem CID89297107
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nameethyl 3-[acetyl-(2-ethoxy-2-oxoethyl)amino]butanoate
SMILESCCOC(=O)CC(C)N(CC(=O)OCC)C(C)=O
InChIInChI=1S/C12H21NO5/c1-5-17-11(15)7-9(3)13(10(4)14)8-12(16)18-6-2/h9H,5-8H2,1-4H3
InChIKeyFGSYOSZTWHCAIF-UHFFFAOYSA-N
XLogP0.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[acetyl-(2-ethoxy-2-oxoethyl)amino]butanoate?
The IUPAC name of ethyl 3-[acetyl-(2-ethoxy-2-oxoethyl)amino]butanoate (CID 89297107) is ethyl 3-[acetyl-(2-ethoxy-2-oxoethyl)amino]butanoate.
What is the SMILES notation for ethyl 3-[acetyl-(2-ethoxy-2-oxoethyl)amino]butanoate?
The canonical SMILES for ethyl 3-[acetyl-(2-ethoxy-2-oxoethyl)amino]butanoate is CCOC(=O)CC(C)N(CC(=O)OCC)C(C)=O.
What is the InChIKey of ethyl 3-[acetyl-(2-ethoxy-2-oxoethyl)amino]butanoate?
The InChIKey is FGSYOSZTWHCAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-17-11(15)7-9(3)13(10(4)14)8-12(16)18-6-2/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 3-[acetyl-(2-ethoxy-2-oxoethyl)amino]butanoate?
ethyl 3-[acetyl-(2-ethoxy-2-oxoethyl)amino]butanoate has a molecular weight of 259.30 g/mol, XLogP of 0.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[acetyl-(2-ethoxy-2-oxoethyl)amino]butanoate is sourced from PubChem (CID 89297107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).