ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate

C9H16N2O4 — CID 83211256

IUPACethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNCCOC(N)=O
InChIInChI=1S/C9H16N2O4/c1-2-14-8(12)4-3-5-11-6-7-15-9(10)13/h3-4,11H,2,5-7H2,1H3,(H2,10,13)/b4-3+
InChIKeyLNUHTYBSXGLUCW-ONEGZZNKSA-N
MW216.24 g/mol
LogP-0.21
Rot. Bonds7

About ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate

ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate (PubChem CID 83211256) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate
PubChem CID83211256
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Nameethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNCCOC(N)=O
InChIInChI=1S/C9H16N2O4/c1-2-14-8(12)4-3-5-11-6-7-15-9(10)13/h3-4,11H,2,5-7H2,1H3,(H2,10,13)/b4-3+
InChIKeyLNUHTYBSXGLUCW-ONEGZZNKSA-N
XLogP-0.21
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.21
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'}

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Related Compounds

ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate
CID 106246467
ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
CID 80547527
ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate
CID 106036662
ethyl 2-(2-carbamoyloxyethylamino)acetate
CID 83209785
ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
CID 80547563
ethyl (E)-4-[2-[cyclopentyl(methyl)amino]ethylamino]but-2-enoate
CID 80547894
ethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate
CID 112673752
ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate
CID 114164855
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate
CID 80548151
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
CID 88935582
CID 88935582

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate (CID 83211256) is ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate is CCOC(=O)/C=C/CNCCOC(N)=O.
What is the InChIKey of ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate?
The InChIKey is LNUHTYBSXGLUCW-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-2-14-8(12)4-3-5-11-6-7-15-9(10)13/h3-4,11H,2,5-7H2,1H3,(H2,10,13)/b4-3+.
What are the key properties of ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate?
ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate has a molecular weight of 216.24 g/mol, XLogP of -0.21, 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-carbamoyloxyethylamino)but-2-enoate is sourced from PubChem (CID 83211256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).