ethyl 4-(prop-2-enoylamino)butanoate

C9H15NO3 — CID 22081735

IUPACethyl 4-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)NCCCC(=O)OCC
InChIInChI=1S/C9H15NO3/c1-3-8(11)10-7-5-6-9(12)13-4-2/h3H,1,4-7H2,2H3,(H,10,11)
InChIKeyQETHMPUJQKJDNU-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.63
Rot. Bonds6

About ethyl 4-(prop-2-enoylamino)butanoate

ethyl 4-(prop-2-enoylamino)butanoate (PubChem CID 22081735) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 4-(prop-2-enoylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(prop-2-enoylamino)butanoate
PubChem CID22081735
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 4-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)NCCCC(=O)OCC
InChIInChI=1S/C9H15NO3/c1-3-8(11)10-7-5-6-9(12)13-4-2/h3H,1,4-7H2,2H3,(H,10,11)
InChIKeyQETHMPUJQKJDNU-UHFFFAOYSA-N
XLogP0.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(prop-2-enoylamino)butanoate?
The IUPAC name of ethyl 4-(prop-2-enoylamino)butanoate (CID 22081735) is ethyl 4-(prop-2-enoylamino)butanoate.
What is the SMILES notation for ethyl 4-(prop-2-enoylamino)butanoate?
The canonical SMILES for ethyl 4-(prop-2-enoylamino)butanoate is C=CC(=O)NCCCC(=O)OCC.
What is the InChIKey of ethyl 4-(prop-2-enoylamino)butanoate?
The InChIKey is QETHMPUJQKJDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-8(11)10-7-5-6-9(12)13-4-2/h3H,1,4-7H2,2H3,(H,10,11).
What are the key properties of ethyl 4-(prop-2-enoylamino)butanoate?
ethyl 4-(prop-2-enoylamino)butanoate has a molecular weight of 185.22 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(prop-2-enoylamino)butanoate is sourced from PubChem (CID 22081735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).