ethyl (E)-4-oxo-4-(propylamino)but-2-enoate

C9H15NO3 — CID 21318468

IUPACethyl (E)-4-oxo-4-(propylamino)but-2-enoate
SMILESCCCNC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C9H15NO3/c1-3-7-10-8(11)5-6-9(12)13-4-2/h5-6H,3-4,7H2,1-2H3,(H,10,11)/b6-5+
InChIKeyIMTDFNMATLDXLQ-AATRIKPKSA-N
MW185.22 g/mol
LogP0.63
Rot. Bonds5

About ethyl (E)-4-oxo-4-(propylamino)but-2-enoate

ethyl (E)-4-oxo-4-(propylamino)but-2-enoate (PubChem CID 21318468) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-(propylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-(propylamino)but-2-enoate
PubChem CID21318468
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl (E)-4-oxo-4-(propylamino)but-2-enoate
SMILESCCCNC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C9H15NO3/c1-3-7-10-8(11)5-6-9(12)13-4-2/h5-6H,3-4,7H2,1-2H3,(H,10,11)/b6-5+
InChIKeyIMTDFNMATLDXLQ-AATRIKPKSA-N
XLogP0.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-(propylamino)but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-(propylamino)but-2-enoate (CID 21318468) is ethyl (E)-4-oxo-4-(propylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-(propylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-(propylamino)but-2-enoate is CCCNC(=O)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-oxo-4-(propylamino)but-2-enoate?
The InChIKey is IMTDFNMATLDXLQ-AATRIKPKSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-7-10-8(11)5-6-9(12)13-4-2/h5-6H,3-4,7H2,1-2H3,(H,10,11)/b6-5+.
What are the key properties of ethyl (E)-4-oxo-4-(propylamino)but-2-enoate?
ethyl (E)-4-oxo-4-(propylamino)but-2-enoate has a molecular weight of 185.22 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-(propylamino)but-2-enoate is sourced from PubChem (CID 21318468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).