methyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate

C11H18N2O6 — CID 14352870

IUPACmethyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate
SMILESCCOC(=O)NN(C/C=C/C(=O)OC)C(=O)OCC
InChIInChI=1S/C11H18N2O6/c1-4-18-10(15)12-13(11(16)19-5-2)8-6-7-9(14)17-3/h6-7H,4-5,8H2,1-3H3,(H,12,15)/b7-6+
InChIKeyIZEISTNPJBWJTF-VOTSOKGWSA-N
MW274.27 g/mol
LogP0.84
Rot. Bonds5

About methyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate

methyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate (PubChem CID 14352870) has the molecular formula C11H18N2O6 and a molecular weight of 274.27 g/mol. Its IUPAC name is methyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate
PubChem CID14352870
Molecular FormulaC11H18N2O6
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Namemethyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate
SMILESCCOC(=O)NN(C/C=C/C(=O)OC)C(=O)OCC
InChIInChI=1S/C11H18N2O6/c1-4-18-10(15)12-13(11(16)19-5-2)8-6-7-9(14)17-3/h6-7H,4-5,8H2,1-3H3,(H,12,15)/b7-6+
InChIKeyIZEISTNPJBWJTF-VOTSOKGWSA-N
XLogP0.84
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate
CID 141261132
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
ethyl (E)-4-[methyl(propyl)amino]but-2-enoate
CID 80549164
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
methyl (E)-4-[methoxy(pentanoyl)amino]but-2-enoate
CID 10537367
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate
CID 11448154
ethyl N-(ethoxycarbonylamino)-N-(2-methyl-3-oxopentan-2-yl)carbamate
CID 11254332
bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride
CID 159888190
ethyl N-[bis(prop-2-enyl)amino]carbamate;hydrochloride
CID 173337215

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate (CID 14352870) is methyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate is CCOC(=O)NN(C/C=C/C(=O)OC)C(=O)OCC.
What is the InChIKey of methyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate?
The InChIKey is IZEISTNPJBWJTF-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H18N2O6/c1-4-18-10(15)12-13(11(16)19-5-2)8-6-7-9(14)17-3/h6-7H,4-5,8H2,1-3H3,(H,12,15)/b7-6+.
What are the key properties of methyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate?
methyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate has a molecular weight of 274.27 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate is sourced from PubChem (CID 14352870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).