tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate

C13H22N2O3 — CID 161035412

IUPACtert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC[C@@H]1C/C(=N\O)C2
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(16)15-10-5-4-6-11(15)8-9(7-10)14-17/h10-11,17H,4-8H2,1-3H3/b14-9-/t10?,11-/m1/s1
InChIKeyUAEMUYDXPHFQDE-VWVSXTHFSA-N
MW254.33 g/mol
LogP2.77
Rot. Bonds

About tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 161035412) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID161035412
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC[C@@H]1C/C(=N\O)C2
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(16)15-10-5-4-6-11(15)8-9(7-10)14-17/h10-11,17H,4-8H2,1-3H3/b14-9-/t10?,11-/m1/s1
InChIKeyUAEMUYDXPHFQDE-VWVSXTHFSA-N
XLogP2.77
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937042
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 123868042
ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58346840
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 121229883
tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70031713
tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951229
tert-butyl 3-(2-hydroxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396485

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 161035412) is tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCC[C@@H]1C/C(=N\O)C2.
What is the InChIKey of tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is UAEMUYDXPHFQDE-VWVSXTHFSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(16)15-10-5-4-6-11(15)8-9(7-10)14-17/h10-11,17H,4-8H2,1-3H3/b14-9-/t10?,11-/m1/s1.
What are the key properties of tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 161035412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).