ethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate

C8H14N2O4 — CID 112673752

IUPACethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNOCC(N)=O
InChIInChI=1S/C8H14N2O4/c1-2-13-8(12)4-3-5-10-14-6-7(9)11/h3-4,10H,2,5-6H2,1H3,(H2,9,11)/b4-3+
InChIKeyIHUWLHLHFVCVNF-ONEGZZNKSA-N
MW202.21 g/mol
LogP-0.89
Rot. Bonds7

About ethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate

ethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate (PubChem CID 112673752) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is ethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate
PubChem CID112673752
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Nameethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNOCC(N)=O
InChIInChI=1S/C8H14N2O4/c1-2-13-8(12)4-3-5-10-14-6-7(9)11/h3-4,10H,2,5-6H2,1H3,(H2,9,11)/b4-3+
InChIKeyIHUWLHLHFVCVNF-ONEGZZNKSA-N
XLogP-0.89
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-chlorobut-2-enoate
CID 71354151
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl 2-[(2-amino-2-oxoethoxy)amino]acetate
CID 112673717
ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate
CID 83211256
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
CID 88935582
CID 88935582
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
ethyl 3-[(2-amino-2-oxoethoxy)amino]propanoate
CID 112673841
ethyl 3-[(2-amino-2-oxoethoxy)amino]-2-methylpropanoate
CID 112674000
ethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate
CID 107865377
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate (CID 112673752) is ethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate is CCOC(=O)/C=C/CNOCC(N)=O.
What is the InChIKey of ethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate?
The InChIKey is IHUWLHLHFVCVNF-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-2-13-8(12)4-3-5-10-14-6-7(9)11/h3-4,10H,2,5-6H2,1H3,(H2,9,11)/b4-3+.
What are the key properties of ethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate?
ethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate has a molecular weight of 202.21 g/mol, XLogP of -0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate is sourced from PubChem (CID 112673752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).