[2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid

C16H20BNO8 — CID 168569004

IUPAC[2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid
SMILESCOC(=O)/C=C(/Nc1cc(C(=O)OC(C)C)ccc1B(O)O)C(=O)OC
InChIInChI=1S/C16H20BNO8/c1-9(2)26-15(20)10-5-6-11(17(22)23)12(7-10)18-13(16(21)25-4)8-14(19)24-3/h5-9,18,22-23H,1-4H3/b13-8+
InChIKeyPTEFQKTYHTXVRB-MDWZMJQESA-N
MW365.15 g/mol
LogP-0.43
Rot. Bonds7

About [2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid

[2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid (PubChem CID 168569004) has the molecular formula C16H20BNO8 and a molecular weight of 365.15 g/mol. Its IUPAC name is [2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid.

Molecular Properties

Compound Name[2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid
PubChem CID168569004
Molecular FormulaC16H20BNO8
Molecular Weight365.15 g/mol
Exact Mass365.13
IUPAC Name[2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid
SMILESCOC(=O)/C=C(/Nc1cc(C(=O)OC(C)C)ccc1B(O)O)C(=O)OC
InChIInChI=1S/C16H20BNO8/c1-9(2)26-15(20)10-5-6-11(17(22)23)12(7-10)18-13(16(21)25-4)8-14(19)24-3/h5-9,18,22-23H,1-4H3/b13-8+
InChIKeyPTEFQKTYHTXVRB-MDWZMJQESA-N
XLogP-0.43
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
CID 168570100
dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate
CID 168566983
[2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid
CID 169371721
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
CID 168569978
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-[4-methyl-3-(2-methylpropanoylamino)anilino]but-2-enedioate
CID 168567362
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate
CID 168567482
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946

Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid?
The IUPAC name of [2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid (CID 168569004) is [2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid.
What is the SMILES notation for [2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid?
The canonical SMILES for [2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid is COC(=O)/C=C(/Nc1cc(C(=O)OC(C)C)ccc1B(O)O)C(=O)OC.
What is the InChIKey of [2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid?
The InChIKey is PTEFQKTYHTXVRB-MDWZMJQESA-N. The full InChI is InChI=1S/C16H20BNO8/c1-9(2)26-15(20)10-5-6-11(17(22)23)12(7-10)18-13(16(21)25-4)8-14(19)24-3/h5-9,18,22-23H,1-4H3/b13-8+.
What are the key properties of [2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid?
[2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid has a molecular weight of 365.15 g/mol, XLogP of -0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid is sourced from PubChem (CID 168569004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).