ethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate

C9H16ClNO2 — CID 81429940

IUPACethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate
SMILESCCOC(=O)CCNC/C=C/CCl
InChIInChI=1S/C9H16ClNO2/c1-2-13-9(12)5-8-11-7-4-3-6-10/h3-4,11H,2,5-8H2,1H3/b4-3+
InChIKeyDGJFBTZIKXPFFF-ONEGZZNKSA-N
MW205.69 g/mol
LogP1.32
Rot. Bonds7

About ethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate

ethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate (PubChem CID 81429940) has the molecular formula C9H16ClNO2 and a molecular weight of 205.69 g/mol. Its IUPAC name is ethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate
PubChem CID81429940
Molecular FormulaC9H16ClNO2
Molecular Weight205.69 g/mol
Exact Mass205.09
IUPAC Nameethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate
SMILESCCOC(=O)CCNC/C=C/CCl
InChIInChI=1S/C9H16ClNO2/c1-2-13-9(12)5-8-11-7-4-3-6-10/h3-4,11H,2,5-8H2,1H3/b4-3+
InChIKeyDGJFBTZIKXPFFF-ONEGZZNKSA-N
XLogP1.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate (CID 81429940) is ethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate is CCOC(=O)CCNC/C=C/CCl.
What is the InChIKey of ethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate?
The InChIKey is DGJFBTZIKXPFFF-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-2-13-9(12)5-8-11-7-4-3-6-10/h3-4,11H,2,5-8H2,1H3/b4-3+.
What are the key properties of ethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate?
ethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate has a molecular weight of 205.69 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate is sourced from PubChem (CID 81429940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).