diethyl 2-carbamoylbutanedioate

C9H15NO5 — CID 88798137

IUPACdiethyl 2-carbamoylbutanedioate
SMILESCCOC(=O)CC(C(N)=O)C(=O)OCC
InChIInChI=1S/C9H15NO5/c1-3-14-7(11)5-6(8(10)12)9(13)15-4-2/h6H,3-5H2,1-2H3,(H2,10,12)
InChIKeyLLWYMRYOSXVXNZ-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.40
Rot. Bonds6

About diethyl 2-carbamoylbutanedioate

diethyl 2-carbamoylbutanedioate (PubChem CID 88798137) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is diethyl 2-carbamoylbutanedioate.

Molecular Properties

Compound Namediethyl 2-carbamoylbutanedioate
PubChem CID88798137
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Namediethyl 2-carbamoylbutanedioate
SMILESCCOC(=O)CC(C(N)=O)C(=O)OCC
InChIInChI=1S/C9H15NO5/c1-3-14-7(11)5-6(8(10)12)9(13)15-4-2/h6H,3-5H2,1-2H3,(H2,10,12)
InChIKeyLLWYMRYOSXVXNZ-UHFFFAOYSA-N
XLogP-0.40
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-carbamoylhexanoate
CID 13444608
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130219828
diethyl 2-(iodomethyl)propanedioate
CID 71339629
diethyl (2S)-2-bromobutanedioate
CID 10422366
diethyl (2S)-2-chlorobutanedioate
CID 45116938
2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 101281405
diethyl (2R)-2-acetylpentanedioate
CID 6993985
ethyl 3-[bis(2-amino-2-oxoethyl)amino]butanoate
CID 62922968
diethyl 2-(2-oxopentyl)propanedioate
CID 141107198

Frequently Asked Questions

What is the IUPAC name of diethyl 2-carbamoylbutanedioate?
The IUPAC name of diethyl 2-carbamoylbutanedioate (CID 88798137) is diethyl 2-carbamoylbutanedioate.
What is the SMILES notation for diethyl 2-carbamoylbutanedioate?
The canonical SMILES for diethyl 2-carbamoylbutanedioate is CCOC(=O)CC(C(N)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-carbamoylbutanedioate?
The InChIKey is LLWYMRYOSXVXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-3-14-7(11)5-6(8(10)12)9(13)15-4-2/h6H,3-5H2,1-2H3,(H2,10,12).
What are the key properties of diethyl 2-carbamoylbutanedioate?
diethyl 2-carbamoylbutanedioate has a molecular weight of 217.22 g/mol, XLogP of -0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-carbamoylbutanedioate is sourced from PubChem (CID 88798137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).