ethyl (Z)-3-[benzyl-(2-methoxyacetyl)amino]-2-methylbut-2-enoate

C17H23NO4 — CID 15716744

IUPACethyl (Z)-3-[benzyl-(2-methoxyacetyl)amino]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)N(Cc1ccccc1)C(=O)COC
InChIInChI=1S/C17H23NO4/c1-5-22-17(20)13(2)14(3)18(16(19)12-21-4)11-15-9-7-6-8-10-15/h6-10H,5,11-12H2,1-4H3/b14-13-
InChIKeyGFJUTTLIYJFMOR-YPKPFQOOSA-N
MW305.37 g/mol
LogP2.52
Rot. Bonds7

About ethyl (Z)-3-[benzyl-(2-methoxyacetyl)amino]-2-methylbut-2-enoate

ethyl (Z)-3-[benzyl-(2-methoxyacetyl)amino]-2-methylbut-2-enoate (PubChem CID 15716744) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is ethyl (Z)-3-[benzyl-(2-methoxyacetyl)amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[benzyl-(2-methoxyacetyl)amino]-2-methylbut-2-enoate
PubChem CID15716744
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameethyl (Z)-3-[benzyl-(2-methoxyacetyl)amino]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)N(Cc1ccccc1)C(=O)COC
InChIInChI=1S/C17H23NO4/c1-5-22-17(20)13(2)14(3)18(16(19)12-21-4)11-15-9-7-6-8-10-15/h6-10H,5,11-12H2,1-4H3/b14-13-
InChIKeyGFJUTTLIYJFMOR-YPKPFQOOSA-N
XLogP2.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (Z)-3-[benzyl-(2-methoxyacetyl)amino]-2-methylbut-2-enoate?
The IUPAC name of ethyl (Z)-3-[benzyl-(2-methoxyacetyl)amino]-2-methylbut-2-enoate (CID 15716744) is ethyl (Z)-3-[benzyl-(2-methoxyacetyl)amino]-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[benzyl-(2-methoxyacetyl)amino]-2-methylbut-2-enoate?
The canonical SMILES for ethyl (Z)-3-[benzyl-(2-methoxyacetyl)amino]-2-methylbut-2-enoate is CCOC(=O)/C(C)=C(/C)N(Cc1ccccc1)C(=O)COC.
What is the InChIKey of ethyl (Z)-3-[benzyl-(2-methoxyacetyl)amino]-2-methylbut-2-enoate?
The InChIKey is GFJUTTLIYJFMOR-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-22-17(20)13(2)14(3)18(16(19)12-21-4)11-15-9-7-6-8-10-15/h6-10H,5,11-12H2,1-4H3/b14-13-.
What are the key properties of ethyl (Z)-3-[benzyl-(2-methoxyacetyl)amino]-2-methylbut-2-enoate?
ethyl (Z)-3-[benzyl-(2-methoxyacetyl)amino]-2-methylbut-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[benzyl-(2-methoxyacetyl)amino]-2-methylbut-2-enoate is sourced from PubChem (CID 15716744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).