ethyl 3-(2-hydroxyethylamino)but-2-enoate

C8H15NO3 — CID 5235449

IUPACethyl 3-(2-hydroxyethylamino)but-2-enoate
SMILESCCOC(=O)C=C(C)NCCO
InChIInChI=1S/C8H15NO3/c1-3-12-8(11)6-7(2)9-4-5-10/h6,9-10H,3-5H2,1-2H3
InChIKeyCUGCWSPLYQOCSG-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.04
Rot. Bonds5

About ethyl 3-(2-hydroxyethylamino)but-2-enoate

ethyl 3-(2-hydroxyethylamino)but-2-enoate (PubChem CID 5235449) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl 3-(2-hydroxyethylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-hydroxyethylamino)but-2-enoate
PubChem CID5235449
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethyl 3-(2-hydroxyethylamino)but-2-enoate
SMILESCCOC(=O)C=C(C)NCCO
InChIInChI=1S/C8H15NO3/c1-3-12-8(11)6-7(2)9-4-5-10/h6,9-10H,3-5H2,1-2H3
InChIKeyCUGCWSPLYQOCSG-UHFFFAOYSA-N
XLogP0.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate
CID 5291465
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
ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate
CID 11746064
ethyl 3-hydroxybut-2-enoate
CID 54692957
2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid
CID 74053756
ethyl (E)-3-(2,2-dimethylhydrazinyl)but-2-enoate
CID 10057986
ethyl (Z)-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate
CID 90037294
CID 173434079
CID 173434079
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-hydroxyethylamino)but-2-enoate?
The IUPAC name of ethyl 3-(2-hydroxyethylamino)but-2-enoate (CID 5235449) is ethyl 3-(2-hydroxyethylamino)but-2-enoate.
What is the SMILES notation for ethyl 3-(2-hydroxyethylamino)but-2-enoate?
The canonical SMILES for ethyl 3-(2-hydroxyethylamino)but-2-enoate is CCOC(=O)C=C(C)NCCO.
What is the InChIKey of ethyl 3-(2-hydroxyethylamino)but-2-enoate?
The InChIKey is CUGCWSPLYQOCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-12-8(11)6-7(2)9-4-5-10/h6,9-10H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(2-hydroxyethylamino)but-2-enoate?
ethyl 3-(2-hydroxyethylamino)but-2-enoate has a molecular weight of 173.21 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-hydroxyethylamino)but-2-enoate is sourced from PubChem (CID 5235449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).