[(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid

C10H18BFN2O — CID 167369066

IUPAC[(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESC/N=C1\CC2CCCC([C@@H]1F)N2B(C)O
InChIInChI=1S/C10H18BFN2O/c1-11(15)14-7-4-3-5-9(14)10(12)8(6-7)13-2/h7,9-10,15H,3-6H2,1-2H3/b13-8+/t7?,9?,10-/m1/s1
InChIKeyRVGNDFZISGKJGG-JRYOAMKZSA-N
MW212.08 g/mol
LogP1.13
Rot. Bonds1

About [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid

[(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (PubChem CID 167369066) has the molecular formula C10H18BFN2O and a molecular weight of 212.08 g/mol. Its IUPAC name is [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
PubChem CID167369066
Molecular FormulaC10H18BFN2O
Molecular Weight212.08 g/mol
Exact Mass212.15
IUPAC Name[(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESC/N=C1\CC2CCCC([C@@H]1F)N2B(C)O
InChIInChI=1S/C10H18BFN2O/c1-11(15)14-7-4-3-5-9(14)10(12)8(6-7)13-2/h7,9-10,15H,3-6H2,1-2H3/b13-8+/t7?,9?,10-/m1/s1
InChIKeyRVGNDFZISGKJGG-JRYOAMKZSA-N
XLogP1.13
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.08
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid 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

[(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
CID 174090804
[(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 167368996
[(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
CID 174090810
methyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid
CID 163568795
(2,6-dimethylpiperidin-1-yl)-dimethylborane
CID 169243459
ethane;9-hydroxy-9-azabicyclo[3.3.1]nonan-3-one
CID 159223821
N-[(5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine
CID 162446498
4-fluoro-1-[(2S)-7-methyl-2-bicyclo[4.1.0]heptanyl]piperidine
CID 134386766
[(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid
CID 165156573
2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047508
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148745
(3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 59074761

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The IUPAC name of [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (CID 167369066) is [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.
What is the SMILES notation for [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The canonical SMILES for [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is C/N=C1\CC2CCCC([C@@H]1F)N2B(C)O.
What is the InChIKey of [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The InChIKey is RVGNDFZISGKJGG-JRYOAMKZSA-N. The full InChI is InChI=1S/C10H18BFN2O/c1-11(15)14-7-4-3-5-9(14)10(12)8(6-7)13-2/h7,9-10,15H,3-6H2,1-2H3/b13-8+/t7?,9?,10-/m1/s1.
What are the key properties of [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
[(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid has a molecular weight of 212.08 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is sourced from PubChem (CID 167369066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).