ethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate

C12H19NO5 — CID 131872737

IUPACethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate
SMILESCCOC(=O)CCN/C=C\C(=O)CC(=O)OCC
InChIInChI=1S/C12H19NO5/c1-3-17-11(15)6-8-13-7-5-10(14)9-12(16)18-4-2/h5,7,13H,3-4,6,8-9H2,1-2H3/b7-5-
InChIKeyYAQMFGFZWYLUOG-ALCCZGGFSA-N
MW257.29 g/mol
LogP0.57
Rot. Bonds9

About ethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate

ethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate (PubChem CID 131872737) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate
PubChem CID131872737
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Nameethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate
SMILESCCOC(=O)CCN/C=C\C(=O)CC(=O)OCC
InChIInChI=1S/C12H19NO5/c1-3-17-11(15)6-8-13-7-5-10(14)9-12(16)18-4-2/h5,7,13H,3-4,6,8-9H2,1-2H3/b7-5-
InChIKeyYAQMFGFZWYLUOG-ALCCZGGFSA-N
XLogP0.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (Z)-3,6-dioxooct-4-enedioate
CID 141136396
ethyl 3-aminopropanoate;ethyl 3-formamidopropanoate
CID 19964836
ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate
CID 11243527
ethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate
CID 10921455
ethyl 3-(methylamino)propanoate;methane
CID 159702101
ethyl 3-hydroxypropanoate
CID 160663371
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
ethyl 3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propanoate
CID 61218283
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
4-O-ethyl 1-O-methyl butanedioate
CID 522068
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate?
The IUPAC name of ethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate (CID 131872737) is ethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate.
What is the SMILES notation for ethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate?
The canonical SMILES for ethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate is CCOC(=O)CCN/C=C\C(=O)CC(=O)OCC.
What is the InChIKey of ethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate?
The InChIKey is YAQMFGFZWYLUOG-ALCCZGGFSA-N. The full InChI is InChI=1S/C12H19NO5/c1-3-17-11(15)6-8-13-7-5-10(14)9-12(16)18-4-2/h5,7,13H,3-4,6,8-9H2,1-2H3/b7-5-.
What are the key properties of ethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate?
ethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate has a molecular weight of 257.29 g/mol, XLogP of 0.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate is sourced from PubChem (CID 131872737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).