diethyl 2-acetamidobutanedioate

C10H17NO5 — CID 575672

IUPACdiethyl 2-acetamidobutanedioate
SMILESCCOC(=O)CC(NC(C)=O)C(=O)OCC
InChIInChI=1S/C10H17NO5/c1-4-15-9(13)6-8(11-7(3)12)10(14)16-5-2/h8H,4-6H2,1-3H3,(H,11,12)
InChIKeyXQGDGRNHLJLQOV-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.01
Rot. Bonds6

About diethyl 2-acetamidobutanedioate

diethyl 2-acetamidobutanedioate (PubChem CID 575672) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is diethyl 2-acetamidobutanedioate.

Molecular Properties

Compound Namediethyl 2-acetamidobutanedioate
PubChem CID575672
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Namediethyl 2-acetamidobutanedioate
SMILESCCOC(=O)CC(NC(C)=O)C(=O)OCC
InChIInChI=1S/C10H17NO5/c1-4-15-9(13)6-8(11-7(3)12)10(14)16-5-2/h8H,4-6H2,1-3H3,(H,11,12)
InChIKeyXQGDGRNHLJLQOV-UHFFFAOYSA-N
XLogP0.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamidobutanedioate?
The IUPAC name of diethyl 2-acetamidobutanedioate (CID 575672) is diethyl 2-acetamidobutanedioate.
What is the SMILES notation for diethyl 2-acetamidobutanedioate?
The canonical SMILES for diethyl 2-acetamidobutanedioate is CCOC(=O)CC(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamidobutanedioate?
The InChIKey is XQGDGRNHLJLQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5/c1-4-15-9(13)6-8(11-7(3)12)10(14)16-5-2/h8H,4-6H2,1-3H3,(H,11,12).
What are the key properties of diethyl 2-acetamidobutanedioate?
diethyl 2-acetamidobutanedioate has a molecular weight of 231.25 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamidobutanedioate is sourced from PubChem (CID 575672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).