[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate

C20H19BrN2O6 — CID 23948455

IUPAC[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
SMILESC[C@H](/C=C/C(=O)NO)[C@@H](OC(=O)NC(=O)c1ccccc1)c1cc(Br)ccc1O
InChIInChI=1S/C20H19BrN2O6/c1-12(7-10-17(25)23-28)18(15-11-14(21)8-9-16(15)24)29-20(27)22-19(26)13-5-3-2-4-6-13/h2-12,18,24,28H,1H3,(H,23,25)(H,22,26,27)/b10-7+/t12-,18-/m1/s1
InChIKeyPUDMUGLZIUNYDB-HHYAVSCYSA-N
MW463.28 g/mol
LogP3.46
Rot. Bonds6

About [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate

[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate (PubChem CID 23948455) has the molecular formula C20H19BrN2O6 and a molecular weight of 463.28 g/mol. Its IUPAC name is [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate.

Molecular Properties

Compound Name[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
PubChem CID23948455
Molecular FormulaC20H19BrN2O6
Molecular Weight463.28 g/mol
Exact Mass462.04
IUPAC Name[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
SMILESC[C@H](/C=C/C(=O)NO)[C@@H](OC(=O)NC(=O)c1ccccc1)c1cc(Br)ccc1O
InChIInChI=1S/C20H19BrN2O6/c1-12(7-10-17(25)23-28)18(15-11-14(21)8-9-16(15)24)29-20(27)22-19(26)13-5-3-2-4-6-13/h2-12,18,24,28H,1H3,(H,23,25)(H,22,26,27)/b10-7+/t12-,18-/m1/s1
InChIKeyPUDMUGLZIUNYDB-HHYAVSCYSA-N
XLogP3.46
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.28
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?
The IUPAC name of [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate (CID 23948455) is [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate.
What is the SMILES notation for [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?
The canonical SMILES for [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate is C[C@H](/C=C/C(=O)NO)[C@@H](OC(=O)NC(=O)c1ccccc1)c1cc(Br)ccc1O.
What is the InChIKey of [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?
The InChIKey is PUDMUGLZIUNYDB-HHYAVSCYSA-N. The full InChI is InChI=1S/C20H19BrN2O6/c1-12(7-10-17(25)23-28)18(15-11-14(21)8-9-16(15)24)29-20(27)22-19(26)13-5-3-2-4-6-13/h2-12,18,24,28H,1H3,(H,23,25)(H,22,26,27)/b10-7+/t12-,18-/m1/s1.
What are the key properties of [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?
[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate has a molecular weight of 463.28 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23948455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).