ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate

C11H18N2O4 — CID 89273232

IUPACethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/CN(C)C(=O)CNC=O
InChIInChI=1S/C11H18N2O4/c1-4-17-11(16)9(2)5-6-13(3)10(15)7-12-8-14/h5,8H,4,6-7H2,1-3H3,(H,12,14)/b9-5+
InChIKeyBKUDTJOHLXQSQV-WEVVVXLNSA-N
MW242.27 g/mol
LogP-0.30
Rot. Bonds7

About ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate

ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate (PubChem CID 89273232) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate
PubChem CID89273232
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Nameethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/CN(C)C(=O)CNC=O
InChIInChI=1S/C11H18N2O4/c1-4-17-11(16)9(2)5-6-13(3)10(15)7-12-8-14/h5,8H,4,6-7H2,1-3H3,(H,12,14)/b9-5+
InChIKeyBKUDTJOHLXQSQV-WEVVVXLNSA-N
XLogP-0.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate
CID 139053258
propan-2-yl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate
CID 59532885
methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate
CID 88563963
Dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 88870797
ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 89273114
ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 89273118
ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhept-2-enoate
CID 89273184
ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoate
CID 89273185
(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid
CID 89273238
ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate
CID 89273239
ethyl (E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
CID 89273330
ethyl (E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate
CID 89273397

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate (CID 89273232) is ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate is CCOC(=O)/C(C)=C/CN(C)C(=O)CNC=O.
What is the InChIKey of ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate?
The InChIKey is BKUDTJOHLXQSQV-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-4-17-11(16)9(2)5-6-13(3)10(15)7-12-8-14/h5,8H,4,6-7H2,1-3H3,(H,12,14)/b9-5+.
What are the key properties of ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate?
ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate has a molecular weight of 242.27 g/mol, XLogP of -0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 89273232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).