diethyl 2-(4-morpholin-4-ylbutanoylamino)propanedioate

C15H26N2O6 — CID 54199500

IUPACdiethyl 2-(4-morpholin-4-ylbutanoylamino)propanedioate
SMILESCCOC(=O)C(NC(=O)CCCN1CCOCC1)C(=O)OCC
InChIInChI=1S/C15H26N2O6/c1-3-22-14(19)13(15(20)23-4-2)16-12(18)6-5-7-17-8-10-21-11-9-17/h13H,3-11H2,1-2H3,(H,16,18)
InChIKeyPOFJBFKRSTVGBF-UHFFFAOYSA-N
MW330.38 g/mol
LogP-0.29
Rot. Bonds9

About diethyl 2-(4-morpholin-4-ylbutanoylamino)propanedioate

diethyl 2-(4-morpholin-4-ylbutanoylamino)propanedioate (PubChem CID 54199500) has the molecular formula C15H26N2O6 and a molecular weight of 330.38 g/mol. Its IUPAC name is diethyl 2-(4-morpholin-4-ylbutanoylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-morpholin-4-ylbutanoylamino)propanedioate
PubChem CID54199500
Molecular FormulaC15H26N2O6
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Namediethyl 2-(4-morpholin-4-ylbutanoylamino)propanedioate
SMILESCCOC(=O)C(NC(=O)CCCN1CCOCC1)C(=O)OCC
InChIInChI=1S/C15H26N2O6/c1-3-22-14(19)13(15(20)23-4-2)16-12(18)6-5-7-17-8-10-21-11-9-17/h13H,3-11H2,1-2H3,(H,16,18)
InChIKeyPOFJBFKRSTVGBF-UHFFFAOYSA-N
XLogP-0.29
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-morpholin-4-ylbutanoylamino)propanedioate?
The IUPAC name of diethyl 2-(4-morpholin-4-ylbutanoylamino)propanedioate (CID 54199500) is diethyl 2-(4-morpholin-4-ylbutanoylamino)propanedioate.
What is the SMILES notation for diethyl 2-(4-morpholin-4-ylbutanoylamino)propanedioate?
The canonical SMILES for diethyl 2-(4-morpholin-4-ylbutanoylamino)propanedioate is CCOC(=O)C(NC(=O)CCCN1CCOCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-morpholin-4-ylbutanoylamino)propanedioate?
The InChIKey is POFJBFKRSTVGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O6/c1-3-22-14(19)13(15(20)23-4-2)16-12(18)6-5-7-17-8-10-21-11-9-17/h13H,3-11H2,1-2H3,(H,16,18).
What are the key properties of diethyl 2-(4-morpholin-4-ylbutanoylamino)propanedioate?
diethyl 2-(4-morpholin-4-ylbutanoylamino)propanedioate has a molecular weight of 330.38 g/mol, XLogP of -0.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-morpholin-4-ylbutanoylamino)propanedioate is sourced from PubChem (CID 54199500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).