[(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate

C19H20N2O5 — CID 23749936

IUPAC[(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
SMILESC[C@@H](/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C19H20N2O5/c1-13(7-12-17(23)21-25)18(14-8-10-16(22)11-9-14)26-19(24)20-15-5-3-2-4-6-15/h2-13,18,22,25H,1H3,(H,20,24)(H,21,23)/b12-7+/t13-,18+/m0/s1
InChIKeyCNZYAGYQDCVICA-JUDYFJCKSA-N
MW356.38 g/mol
LogP3.38
Rot. Bonds6

About [(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate

[(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate (PubChem CID 23749936) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
PubChem CID23749936
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
SMILESC[C@@H](/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C19H20N2O5/c1-13(7-12-17(23)21-25)18(14-8-10-16(22)11-9-14)26-19(24)20-15-5-3-2-4-6-15/h2-13,18,22,25H,1H3,(H,20,24)(H,21,23)/b12-7+/t13-,18+/m0/s1
InChIKeyCNZYAGYQDCVICA-JUDYFJCKSA-N
XLogP3.38
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23864857
[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23920822
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807994
[(E,1R,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
CID 23864585
[(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23807614
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749957
[(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864918
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate
CID 23778973
[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23836887
[(E,1S,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23749800
[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate
CID 23779034
[(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate
CID 23892736

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate?
The IUPAC name of [(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate (CID 23749936) is [(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate.
What is the SMILES notation for [(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate?
The canonical SMILES for [(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate is C[C@@H](/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccccc1)c1ccc(O)cc1.
What is the InChIKey of [(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate?
The InChIKey is CNZYAGYQDCVICA-JUDYFJCKSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-13(7-12-17(23)21-25)18(14-8-10-16(22)11-9-14)26-19(24)20-15-5-3-2-4-6-15/h2-13,18,22,25H,1H3,(H,20,24)(H,21,23)/b12-7+/t13-,18+/m0/s1.
What are the key properties of [(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate?
[(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate has a molecular weight of 356.38 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate is sourced from PubChem (CID 23749936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).