benzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate

C13H14N2O4 — CID 86617182

IUPACbenzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate
SMILESO=C1CCN(C(=O)OCc2ccccc2)CC1=NO
InChIInChI=1S/C13H14N2O4/c16-12-6-7-15(8-11(12)14-18)13(17)19-9-10-4-2-1-3-5-10/h1-5,18H,6-9H2
InChIKeySTFQOUQQWAFISG-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.43
Rot. Bonds2

About benzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate

benzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate (PubChem CID 86617182) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is benzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate
PubChem CID86617182
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namebenzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate
SMILESO=C1CCN(C(=O)OCc2ccccc2)CC1=NO
InChIInChI=1S/C13H14N2O4/c16-12-6-7-15(8-11(12)14-18)13(17)19-9-10-4-2-1-3-5-10/h1-5,18H,6-9H2
InChIKeySTFQOUQQWAFISG-UHFFFAOYSA-N
XLogP1.43
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 101463739
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 171988343
benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167735422
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138039619
4-oxo-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 53249825
benzyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate
CID 22278861
benzyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 118993560
benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate
CID 110873869

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate?
The IUPAC name of benzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate (CID 86617182) is benzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate is O=C1CCN(C(=O)OCc2ccccc2)CC1=NO.
What is the InChIKey of benzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate?
The InChIKey is STFQOUQQWAFISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-12-6-7-15(8-11(12)14-18)13(17)19-9-10-4-2-1-3-5-10/h1-5,18H,6-9H2.
What are the key properties of benzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate?
benzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 86617182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).