ethyl (Z)-5-ethoxy-3-[(3-methoxy-3-oxopropanoyl)amino]pent-2-enoate

C13H21NO6 — CID 87126256

IUPACethyl (Z)-5-ethoxy-3-[(3-methoxy-3-oxopropanoyl)amino]pent-2-enoate
SMILESCCOCC/C(=C/C(=O)OCC)NC(=O)CC(=O)OC
InChIInChI=1S/C13H21NO6/c1-4-19-7-6-10(8-13(17)20-5-2)14-11(15)9-12(16)18-3/h8H,4-7,9H2,1-3H3,(H,14,15)/b10-8-
InChIKeyVHVWTNULTRPZMY-NTMALXAHSA-N
MW287.31 g/mol
LogP0.54
Rot. Bonds9

About ethyl (Z)-5-ethoxy-3-[(3-methoxy-3-oxopropanoyl)amino]pent-2-enoate

ethyl (Z)-5-ethoxy-3-[(3-methoxy-3-oxopropanoyl)amino]pent-2-enoate (PubChem CID 87126256) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is ethyl (Z)-5-ethoxy-3-[(3-methoxy-3-oxopropanoyl)amino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-ethoxy-3-[(3-methoxy-3-oxopropanoyl)amino]pent-2-enoate
PubChem CID87126256
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Nameethyl (Z)-5-ethoxy-3-[(3-methoxy-3-oxopropanoyl)amino]pent-2-enoate
SMILESCCOCC/C(=C/C(=O)OCC)NC(=O)CC(=O)OC
InChIInChI=1S/C13H21NO6/c1-4-19-7-6-10(8-13(17)20-5-2)14-11(15)9-12(16)18-3/h8H,4-7,9H2,1-3H3,(H,14,15)/b10-8-
InChIKeyVHVWTNULTRPZMY-NTMALXAHSA-N
XLogP0.54
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.54
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

ethyl (Z)-3-acetamidohex-2-enoate
CID 10726666
diethyl (Z)-3-(methylamino)pent-2-enedioate
CID 5372676
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl 2-ethoxyacetate;ethyl 3-ethoxypropanoate
CID 158132975
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
ethyl 3-methoxy-5-methylhex-2-enoate
CID 54510304
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879
3-ethoxy-N-ethylpropanamide
CID 58030283
1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate
CID 138978817
methyl 3-[3-ethoxypropanoyl(methyl)amino]propanoate
CID 62590846
ethyl 4-acetyloxy-3-(methylamino)but-2-enoate
CID 173442900

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-ethoxy-3-[(3-methoxy-3-oxopropanoyl)amino]pent-2-enoate?
The IUPAC name of ethyl (Z)-5-ethoxy-3-[(3-methoxy-3-oxopropanoyl)amino]pent-2-enoate (CID 87126256) is ethyl (Z)-5-ethoxy-3-[(3-methoxy-3-oxopropanoyl)amino]pent-2-enoate.
What is the SMILES notation for ethyl (Z)-5-ethoxy-3-[(3-methoxy-3-oxopropanoyl)amino]pent-2-enoate?
The canonical SMILES for ethyl (Z)-5-ethoxy-3-[(3-methoxy-3-oxopropanoyl)amino]pent-2-enoate is CCOCC/C(=C/C(=O)OCC)NC(=O)CC(=O)OC.
What is the InChIKey of ethyl (Z)-5-ethoxy-3-[(3-methoxy-3-oxopropanoyl)amino]pent-2-enoate?
The InChIKey is VHVWTNULTRPZMY-NTMALXAHSA-N. The full InChI is InChI=1S/C13H21NO6/c1-4-19-7-6-10(8-13(17)20-5-2)14-11(15)9-12(16)18-3/h8H,4-7,9H2,1-3H3,(H,14,15)/b10-8-.
What are the key properties of ethyl (Z)-5-ethoxy-3-[(3-methoxy-3-oxopropanoyl)amino]pent-2-enoate?
ethyl (Z)-5-ethoxy-3-[(3-methoxy-3-oxopropanoyl)amino]pent-2-enoate has a molecular weight of 287.31 g/mol, XLogP of 0.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-ethoxy-3-[(3-methoxy-3-oxopropanoyl)amino]pent-2-enoate is sourced from PubChem (CID 87126256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).