[1-(ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate

C9H15NO4 — CID 54101025

IUPAC[1-(ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CCO)C(=O)NCC
InChIInChI=1S/C9H15NO4/c1-3-8(12)14-7(5-6-11)9(13)10-4-2/h3,7,11H,1,4-6H2,2H3,(H,10,13)
InChIKeyNANAIWAFUSQUEQ-UHFFFAOYSA-N
MW201.22 g/mol
LogP-0.40
Rot. Bonds6

About [1-(ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate

[1-(ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate (PubChem CID 54101025) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is [1-(ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-(ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate
PubChem CID54101025
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name[1-(ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CCO)C(=O)NCC
InChIInChI=1S/C9H15NO4/c1-3-8(12)14-7(5-6-11)9(13)10-4-2/h3,7,11H,1,4-6H2,2H3,(H,10,13)
InChIKeyNANAIWAFUSQUEQ-UHFFFAOYSA-N
XLogP-0.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate?
The IUPAC name of [1-(ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate (CID 54101025) is [1-(ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-(ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate?
The canonical SMILES for [1-(ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate is C=CC(=O)OC(CCO)C(=O)NCC.
What is the InChIKey of [1-(ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate?
The InChIKey is NANAIWAFUSQUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-8(12)14-7(5-6-11)9(13)10-4-2/h3,7,11H,1,4-6H2,2H3,(H,10,13).
What are the key properties of [1-(ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate?
[1-(ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate has a molecular weight of 201.22 g/mol, XLogP of -0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate is sourced from PubChem (CID 54101025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).