2-benzyl-4-hydroxyimino-2-azabicyclo[3.2.1]octan-3-one

C14H16N2O2 — CID 86201444

IUPAC2-benzyl-4-hydroxyimino-2-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C(=NO)C2CCC(C2)N1Cc1ccccc1
InChIInChI=1S/C14H16N2O2/c17-14-13(15-18)11-6-7-12(8-11)16(14)9-10-4-2-1-3-5-10/h1-5,11-12,18H,6-9H2
InChIKeyODXJJQPWUMKXBM-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.03
Rot. Bonds2

About 2-benzyl-4-hydroxyimino-2-azabicyclo[3.2.1]octan-3-one

2-benzyl-4-hydroxyimino-2-azabicyclo[3.2.1]octan-3-one (PubChem CID 86201444) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-benzyl-4-hydroxyimino-2-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name2-benzyl-4-hydroxyimino-2-azabicyclo[3.2.1]octan-3-one
PubChem CID86201444
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-benzyl-4-hydroxyimino-2-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C(=NO)C2CCC(C2)N1Cc1ccccc1
InChIInChI=1S/C14H16N2O2/c17-14-13(15-18)11-6-7-12(8-11)16(14)9-10-4-2-1-3-5-10/h1-5,11-12,18H,6-9H2
InChIKeyODXJJQPWUMKXBM-UHFFFAOYSA-N
XLogP2.03
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

3-benzyl-4-hydroxy-3-azabicyclo[3.2.1]octan-2-one
CID 139809899
(1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
CID 72852920
(1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one
CID 100971707
2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
CID 84793792
(1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 164632539
(3R,4S,6R)-1-benzyl-4-hydroxy-3,6-dimethylpiperidin-2-one
CID 156527480
methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 133126218
(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one
CID 155164341
(1R,5R)-2-benzyl-4,4-dichloro-2-azabicyclo[3.3.1]nonane-3,6-dione
CID 10710205
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one
CID 50937013
8-benzyl-3-phenyl-8-azabicyclo[3.2.1]octane
CID 154275315

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-hydroxyimino-2-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 2-benzyl-4-hydroxyimino-2-azabicyclo[3.2.1]octan-3-one (CID 86201444) is 2-benzyl-4-hydroxyimino-2-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 2-benzyl-4-hydroxyimino-2-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 2-benzyl-4-hydroxyimino-2-azabicyclo[3.2.1]octan-3-one is O=C1C(=NO)C2CCC(C2)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-hydroxyimino-2-azabicyclo[3.2.1]octan-3-one?
The InChIKey is ODXJJQPWUMKXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c17-14-13(15-18)11-6-7-12(8-11)16(14)9-10-4-2-1-3-5-10/h1-5,11-12,18H,6-9H2.
What are the key properties of 2-benzyl-4-hydroxyimino-2-azabicyclo[3.2.1]octan-3-one?
2-benzyl-4-hydroxyimino-2-azabicyclo[3.2.1]octan-3-one has a molecular weight of 244.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-hydroxyimino-2-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 86201444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).