ethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane

C14H25NO5 — CID 160765452

IUPACethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane
SMILESC.CCOC(=O)CC(=O)N/C(C)=C(/CC)C(=O)OCC
InChIInChI=1S/C13H21NO5.CH4/c1-5-10(13(17)19-7-3)9(4)14-11(15)8-12(16)18-6-2;/h5-8H2,1-4H3,(H,14,15);1H4/b10-9-;
InChIKeyRYPXXMQUNMEVHF-KVVVOXFISA-N
MW287.36 g/mol
LogP1.94
Rot. Bonds7

About ethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane

ethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane (PubChem CID 160765452) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane.

Molecular Properties

Compound Nameethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane
PubChem CID160765452
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Nameethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane
SMILESC.CCOC(=O)CC(=O)N/C(C)=C(/CC)C(=O)OCC
InChIInChI=1S/C13H21NO5.CH4/c1-5-10(13(17)19-7-3)9(4)14-11(15)8-12(16)18-6-2;/h5-8H2,1-4H3,(H,14,15);1H4/b10-9-;
InChIKeyRYPXXMQUNMEVHF-KVVVOXFISA-N
XLogP1.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane?
The IUPAC name of ethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane (CID 160765452) is ethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane.
What is the SMILES notation for ethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane?
The canonical SMILES for ethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane is C.CCOC(=O)CC(=O)N/C(C)=C(/CC)C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane?
The InChIKey is RYPXXMQUNMEVHF-KVVVOXFISA-N. The full InChI is InChI=1S/C13H21NO5.CH4/c1-5-10(13(17)19-7-3)9(4)14-11(15)8-12(16)18-6-2;/h5-8H2,1-4H3,(H,14,15);1H4/b10-9-;.
What are the key properties of ethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane?
ethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane has a molecular weight of 287.36 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane is sourced from PubChem (CID 160765452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).