[acetyl(ethyl)amino] but-3-enoate

C8H13NO3 — CID 88571194

IUPAC[acetyl(ethyl)amino] but-3-enoate
SMILESC=CCC(=O)ON(CC)C(C)=O
InChIInChI=1S/C8H13NO3/c1-4-6-8(11)12-9(5-2)7(3)10/h4H,1,5-6H2,2-3H3
InChIKeyHUJPVCITVKNILC-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.89
Rot. Bonds3

About [acetyl(ethyl)amino] but-3-enoate

[acetyl(ethyl)amino] but-3-enoate (PubChem CID 88571194) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is [acetyl(ethyl)amino] but-3-enoate.

Molecular Properties

Compound Name[acetyl(ethyl)amino] but-3-enoate
PubChem CID88571194
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name[acetyl(ethyl)amino] but-3-enoate
SMILESC=CCC(=O)ON(CC)C(C)=O
InChIInChI=1S/C8H13NO3/c1-4-6-8(11)12-9(5-2)7(3)10/h4H,1,5-6H2,2-3H3
InChIKeyHUJPVCITVKNILC-UHFFFAOYSA-N
XLogP0.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyl(ethyl)amino] but-3-enoate?
The IUPAC name of [acetyl(ethyl)amino] but-3-enoate (CID 88571194) is [acetyl(ethyl)amino] but-3-enoate.
What is the SMILES notation for [acetyl(ethyl)amino] but-3-enoate?
The canonical SMILES for [acetyl(ethyl)amino] but-3-enoate is C=CCC(=O)ON(CC)C(C)=O.
What is the InChIKey of [acetyl(ethyl)amino] but-3-enoate?
The InChIKey is HUJPVCITVKNILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-6-8(11)12-9(5-2)7(3)10/h4H,1,5-6H2,2-3H3.
What are the key properties of [acetyl(ethyl)amino] but-3-enoate?
[acetyl(ethyl)amino] but-3-enoate has a molecular weight of 171.20 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyl(ethyl)amino] but-3-enoate is sourced from PubChem (CID 88571194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).