ethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate

C8H13NO4 — CID 10954273

IUPACethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NCCO
InChIInChI=1S/C8H13NO4/c1-2-13-8(12)4-3-7(11)9-5-6-10/h3-4,10H,2,5-6H2,1H3,(H,9,11)/b4-3+
InChIKeyWNSNBMMCPAQEIB-ONEGZZNKSA-N
MW187.19 g/mol
LogP-0.79
Rot. Bonds5

About ethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate

ethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate (PubChem CID 10954273) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate
PubChem CID10954273
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NCCO
InChIInChI=1S/C8H13NO4/c1-2-13-8(12)4-3-7(11)9-5-6-10/h3-4,10H,2,5-6H2,1H3,(H,9,11)/b4-3+
InChIKeyWNSNBMMCPAQEIB-ONEGZZNKSA-N
XLogP-0.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.79
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 prop-2-enoate;N-(hydroxymethyl)prop-2-enamide
CID 88658640
(Z)-4-((3-methoxypropyl)amino)-4-oxobut-2-enoic acid
CID 1678786
4-(3-Methoxypropylamino)-4-oxobut-2-enoic acid
CID 3628260
N-acryloyloxyethylacrylamide
CID 15084870
N-(2-Hydroxyethyl)maleamic acid
CID 5356394
4-(2-Methoxyethylamino)-4-oxobut-2-enoic acid
CID 336227
ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate
CID 139053258
(Z)-4-((2-Hydroxyethyl)amino)-4-oxobut-2-enoic acid
CID 244792
ethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate
CID 10986895
N-propyl methyl maleamate
CID 88794297
methyl (Z)-4-(ethylamino)-4-oxobut-2-enoate
CID 6443387
4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate
CID 145264547

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate (CID 10954273) is ethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)NCCO.
What is the InChIKey of ethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate?
The InChIKey is WNSNBMMCPAQEIB-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13NO4/c1-2-13-8(12)4-3-7(11)9-5-6-10/h3-4,10H,2,5-6H2,1H3,(H,9,11)/b4-3+.
What are the key properties of ethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate?
ethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate has a molecular weight of 187.19 g/mol, XLogP of -0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 10954273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).