ethyl 4-(3-morpholin-4-ylpropylamino)-4-oxobut-2-enoate

C13H22N2O4 — CID 85187024

IUPACethyl 4-(3-morpholin-4-ylpropylamino)-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NCCCN1CCOCC1
InChIInChI=1S/C13H22N2O4/c1-2-19-13(17)5-4-12(16)14-6-3-7-15-8-10-18-11-9-15/h4-5H,2-3,6-11H2,1H3,(H,14,16)
InChIKeyNVSZRBBYUDGRCO-UHFFFAOYSA-N
MW270.33 g/mol
LogP-0.06
Rot. Bonds7

About ethyl 4-(3-morpholin-4-ylpropylamino)-4-oxobut-2-enoate

ethyl 4-(3-morpholin-4-ylpropylamino)-4-oxobut-2-enoate (PubChem CID 85187024) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 4-(3-morpholin-4-ylpropylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-(3-morpholin-4-ylpropylamino)-4-oxobut-2-enoate
PubChem CID85187024
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nameethyl 4-(3-morpholin-4-ylpropylamino)-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NCCCN1CCOCC1
InChIInChI=1S/C13H22N2O4/c1-2-19-13(17)5-4-12(16)14-6-3-7-15-8-10-18-11-9-15/h4-5H,2-3,6-11H2,1H3,(H,14,16)
InChIKeyNVSZRBBYUDGRCO-UHFFFAOYSA-N
XLogP-0.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-morpholin-4-ylpropylamino)-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-(3-morpholin-4-ylpropylamino)-4-oxobut-2-enoate (CID 85187024) is ethyl 4-(3-morpholin-4-ylpropylamino)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-(3-morpholin-4-ylpropylamino)-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-(3-morpholin-4-ylpropylamino)-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)NCCCN1CCOCC1.
What is the InChIKey of ethyl 4-(3-morpholin-4-ylpropylamino)-4-oxobut-2-enoate?
The InChIKey is NVSZRBBYUDGRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-2-19-13(17)5-4-12(16)14-6-3-7-15-8-10-18-11-9-15/h4-5H,2-3,6-11H2,1H3,(H,14,16).
What are the key properties of ethyl 4-(3-morpholin-4-ylpropylamino)-4-oxobut-2-enoate?
ethyl 4-(3-morpholin-4-ylpropylamino)-4-oxobut-2-enoate has a molecular weight of 270.33 g/mol, XLogP of -0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-morpholin-4-ylpropylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 85187024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).