ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate

C13H21N3O4 — CID 170386447

IUPACethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate
SMILESCCOC(=O)CN(N)C(=O)/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C13H21N3O4/c1-2-20-13(19)10-16(14)12(18)7-6-11(17)15-8-4-3-5-9-15/h6-7H,2-5,8-10,14H2,1H3/b7-6+
InChIKeyLWKCCUHOCBODFZ-VOTSOKGWSA-N
MW283.33 g/mol
LogP-0.18
Rot. Bonds5

About ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate

ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate (PubChem CID 170386447) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate
PubChem CID170386447
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Nameethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate
SMILESCCOC(=O)CN(N)C(=O)/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C13H21N3O4/c1-2-20-13(19)10-16(14)12(18)7-6-11(17)15-8-4-3-5-9-15/h6-7H,2-5,8-10,14H2,1H3/b7-6+
InChIKeyLWKCCUHOCBODFZ-VOTSOKGWSA-N
XLogP-0.18
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid
CID 170382370
ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol
CID 170570546
2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol
CID 170570548
ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propylamino]acetate
CID 61013010
ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate
CID 170570547

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate (CID 170386447) is ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate is CCOC(=O)CN(N)C(=O)/C=C/C(=O)N1CCCCC1.
What is the InChIKey of ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate?
The InChIKey is LWKCCUHOCBODFZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-2-20-13(19)10-16(14)12(18)7-6-11(17)15-8-4-3-5-9-15/h6-7H,2-5,8-10,14H2,1H3/b7-6+.
What are the key properties of ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate?
ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate has a molecular weight of 283.33 g/mol, XLogP of -0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate is sourced from PubChem (CID 170386447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).