ethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate

C16H18N2O5 — CID 57376450

IUPACethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate
SMILESCCOC(=O)C=C(N)COCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N2O5/c1-2-23-14(19)9-11(17)10-22-8-7-18-15(20)12-5-3-4-6-13(12)16(18)21/h3-6,9H,2,7-8,10,17H2,1H3
InChIKeyOEBFVKDPQVFAPH-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.70
Rot. Bonds7

About ethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate

ethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate (PubChem CID 57376450) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate
PubChem CID57376450
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Nameethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate
SMILESCCOC(=O)C=C(N)COCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N2O5/c1-2-23-14(19)9-11(17)10-22-8-7-18-15(20)12-5-3-4-6-13(12)16(18)21/h3-6,9H,2,7-8,10,17H2,1H3
InChIKeyOEBFVKDPQVFAPH-UHFFFAOYSA-N
XLogP0.70
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate?
The IUPAC name of ethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate (CID 57376450) is ethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate.
What is the SMILES notation for ethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate?
The canonical SMILES for ethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate is CCOC(=O)C=C(N)COCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate?
The InChIKey is OEBFVKDPQVFAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-2-23-14(19)9-11(17)10-22-8-7-18-15(20)12-5-3-4-6-13(12)16(18)21/h3-6,9H,2,7-8,10,17H2,1H3.
What are the key properties of ethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate?
ethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate has a molecular weight of 318.33 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate is sourced from PubChem (CID 57376450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).