dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate

C13H15NO5 — CID 134998670

IUPACdimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N(O)Cc1ccccc1
InChIInChI=1S/C13H15NO5/c1-18-12(15)8-11(13(16)19-2)14(17)9-10-6-4-3-5-7-10/h3-8,17H,9H2,1-2H3/b11-8+
InChIKeyXGHXKISZYRNVBX-DHZHZOJOSA-N
MW265.27 g/mol
LogP1.11
Rot. Bonds5

About dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate

dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate (PubChem CID 134998670) has the molecular formula C13H15NO5 and a molecular weight of 265.27 g/mol. Its IUPAC name is dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate
PubChem CID134998670
Molecular FormulaC13H15NO5
Molecular Weight265.27 g/mol
Exact Mass265.10
IUPAC Namedimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N(O)Cc1ccccc1
InChIInChI=1S/C13H15NO5/c1-18-12(15)8-11(13(16)19-2)14(17)9-10-6-4-3-5-7-10/h3-8,17H,9H2,1-2H3/b11-8+
InChIKeyXGHXKISZYRNVBX-DHZHZOJOSA-N
XLogP1.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5(2H)-Isoxazolone, 2-methyl-3-phenyl-
CID 12355251
2-(N-Benzyl-N-methylamino)ethyl 3-amino-2-butenoate
CID 12529188
methyl (E)-3-(benzylamino)but-2-enoate
CID 12502823
Methyl 3-benzylaminocrotonate
CID 21287664
2-(N-Methylbenzylamino)ethyl 3-aminobut-2-enoate
CID 10332264
diethyl (4Z)-1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate
CID 23534403
2-[Benzyl(methyl)amino]ethyl 3-aminobut-2-enoate
CID 53423385
Diethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate
CID 74060232
Methyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate
CID 167213476
Benzylmethylamino-1,2-bis(methoxycarbonyl)ethylene
CID 6381219
dimethyl (Z)-2-(benzylamino)but-2-enedioate
CID 10610617
methyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate
CID 10935153

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate (CID 134998670) is dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)N(O)Cc1ccccc1.
What is the InChIKey of dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate?
The InChIKey is XGHXKISZYRNVBX-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H15NO5/c1-18-12(15)8-11(13(16)19-2)14(17)9-10-6-4-3-5-7-10/h3-8,17H,9H2,1-2H3/b11-8+.
What are the key properties of dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate?
dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate has a molecular weight of 265.27 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate is sourced from PubChem (CID 134998670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).