ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate

C10H19NO4 — CID 11746064

IUPACethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate
SMILESCCOC(=O)/C=C(\C)NCC(OC)OC
InChIInChI=1S/C10H19NO4/c1-5-15-9(12)6-8(2)11-7-10(13-3)14-4/h6,10-11H,5,7H2,1-4H3/b8-6+
InChIKeyGATFVZRJLURKRL-SOFGYWHQSA-N
MW217.26 g/mol
LogP0.66
Rot. Bonds7

About ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate

ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate (PubChem CID 11746064) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate
PubChem CID11746064
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Nameethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate
SMILESCCOC(=O)/C=C(\C)NCC(OC)OC
InChIInChI=1S/C10H19NO4/c1-5-15-9(12)6-8(2)11-7-10(13-3)14-4/h6,10-11H,5,7H2,1-4H3/b8-6+
InChIKeyGATFVZRJLURKRL-SOFGYWHQSA-N
XLogP0.66
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-(2,2-dimethoxyethylamino)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

Related Compounds

ethyl (Z)-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate
CID 90037294
ethyl 3-(2-hydroxyethylamino)but-2-enoate
CID 5235449
ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate
CID 5291465
2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid
CID 74053756
2,2-dimethoxyethylcarbamic acid
CID 18938836
methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate
CID 13220319
ethyl (E)-3-(2,2-dimethylhydrazinyl)but-2-enoate
CID 10057986
N-(2,2-dimethoxyethyl)-4-(2,2-dimethoxyethylimino)pent-2-en-2-amine
CID 87438140
ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate
CID 88725570
sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid
CID 20522571
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
methyl (E)-3-(ethylamino)but-2-enoate
CID 22895227

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate?
The IUPAC name of ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate (CID 11746064) is ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate is CCOC(=O)/C=C(\C)NCC(OC)OC.
What is the InChIKey of ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate?
The InChIKey is GATFVZRJLURKRL-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H19NO4/c1-5-15-9(12)6-8(2)11-7-10(13-3)14-4/h6,10-11H,5,7H2,1-4H3/b8-6+.
What are the key properties of ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate?
ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate has a molecular weight of 217.26 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate is sourced from PubChem (CID 11746064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).