ethyl 3,3-dideuterio-3-[(1,1-dideuterio-3-ethoxy-3-oxopropyl)-(trideuteriomethyl)amino]propanoate

C11H21NO4 — CID 59842642

IUPACethyl 3,3-dideuterio-3-[(1,1-dideuterio-3-ethoxy-3-oxopropyl)-(trideuteriomethyl)amino]propanoate
SMILES[2H]C([2H])([2H])N(C([2H])([2H])CC(=O)OCC)C([2H])([2H])CC(=O)OCC
InChIInChI=1S/C11H21NO4/c1-4-15-10(13)6-8-12(3)9-7-11(14)16-5-2/h4-9H2,1-3H3/i3D3,8D2,9D2
InChIKeyOXZUPKSEIKZASL-SCFLVOMGSA-N
MW238.33 g/mol
LogP0.82
Rot. Bonds9

About ethyl 3,3-dideuterio-3-[(1,1-dideuterio-3-ethoxy-3-oxopropyl)-(trideuteriomethyl)amino]propanoate

ethyl 3,3-dideuterio-3-[(1,1-dideuterio-3-ethoxy-3-oxopropyl)-(trideuteriomethyl)amino]propanoate (PubChem CID 59842642) has the molecular formula C11H21NO4 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 3,3-dideuterio-3-[(1,1-dideuterio-3-ethoxy-3-oxopropyl)-(trideuteriomethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3,3-dideuterio-3-[(1,1-dideuterio-3-ethoxy-3-oxopropyl)-(trideuteriomethyl)amino]propanoate
PubChem CID59842642
Molecular FormulaC11H21NO4
Molecular Weight238.33 g/mol
Exact Mass238.19
IUPAC Nameethyl 3,3-dideuterio-3-[(1,1-dideuterio-3-ethoxy-3-oxopropyl)-(trideuteriomethyl)amino]propanoate
SMILES[2H]C([2H])([2H])N(C([2H])([2H])CC(=O)OCC)C([2H])([2H])CC(=O)OCC
InChIInChI=1S/C11H21NO4/c1-4-15-10(13)6-8-12(3)9-7-11(14)16-5-2/h4-9H2,1-3H3/i3D3,8D2,9D2
InChIKeyOXZUPKSEIKZASL-SCFLVOMGSA-N
XLogP0.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538
ethyl 3-[2-[bis(3-ethoxy-3-oxopropyl)amino]ethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 87322437
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl 3-silylpropanoate
CID 123980878
ethyl 3-sulfanylpropanoate
CID 21625
CID 135037216
CID 135037216
CID 88852626
CID 88852626
ethyl 3-iodopropanoate
CID 10911297

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dideuterio-3-[(1,1-dideuterio-3-ethoxy-3-oxopropyl)-(trideuteriomethyl)amino]propanoate?
The IUPAC name of ethyl 3,3-dideuterio-3-[(1,1-dideuterio-3-ethoxy-3-oxopropyl)-(trideuteriomethyl)amino]propanoate (CID 59842642) is ethyl 3,3-dideuterio-3-[(1,1-dideuterio-3-ethoxy-3-oxopropyl)-(trideuteriomethyl)amino]propanoate.
What is the SMILES notation for ethyl 3,3-dideuterio-3-[(1,1-dideuterio-3-ethoxy-3-oxopropyl)-(trideuteriomethyl)amino]propanoate?
The canonical SMILES for ethyl 3,3-dideuterio-3-[(1,1-dideuterio-3-ethoxy-3-oxopropyl)-(trideuteriomethyl)amino]propanoate is [2H]C([2H])([2H])N(C([2H])([2H])CC(=O)OCC)C([2H])([2H])CC(=O)OCC.
What is the InChIKey of ethyl 3,3-dideuterio-3-[(1,1-dideuterio-3-ethoxy-3-oxopropyl)-(trideuteriomethyl)amino]propanoate?
The InChIKey is OXZUPKSEIKZASL-SCFLVOMGSA-N. The full InChI is InChI=1S/C11H21NO4/c1-4-15-10(13)6-8-12(3)9-7-11(14)16-5-2/h4-9H2,1-3H3/i3D3,8D2,9D2.
What are the key properties of ethyl 3,3-dideuterio-3-[(1,1-dideuterio-3-ethoxy-3-oxopropyl)-(trideuteriomethyl)amino]propanoate?
ethyl 3,3-dideuterio-3-[(1,1-dideuterio-3-ethoxy-3-oxopropyl)-(trideuteriomethyl)amino]propanoate has a molecular weight of 238.33 g/mol, XLogP of 0.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dideuterio-3-[(1,1-dideuterio-3-ethoxy-3-oxopropyl)-(trideuteriomethyl)amino]propanoate is sourced from PubChem (CID 59842642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).