methyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid

C10H18BNO2 — CID 163568795

IUPACmethyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid
SMILESCB(O)N1[C@@H]2CCC[C@@]1(C)CC(=O)C2
InChIInChI=1S/C10H18BNO2/c1-10-5-3-4-8(6-9(13)7-10)12(10)11(2)14/h8,14H,3-7H2,1-2H3/t8-,10+/m1/s1
InChIKeyDMMVMFZATODUKG-SCZZXKLOSA-N
MW195.07 g/mol
LogP1.07
Rot. Bonds1

About methyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid

methyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid (PubChem CID 163568795) has the molecular formula C10H18BNO2 and a molecular weight of 195.07 g/mol. Its IUPAC name is methyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid
PubChem CID163568795
Molecular FormulaC10H18BNO2
Molecular Weight195.07 g/mol
Exact Mass195.14
IUPAC Namemethyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid
SMILESCB(O)N1[C@@H]2CCC[C@@]1(C)CC(=O)C2
InChIInChI=1S/C10H18BNO2/c1-10-5-3-4-8(6-9(13)7-10)12(10)11(2)14/h8,14H,3-7H2,1-2H3/t8-,10+/m1/s1
InChIKeyDMMVMFZATODUKG-SCZZXKLOSA-N
XLogP1.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.07
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid?
The IUPAC name of methyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid (CID 163568795) is methyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid.
What is the SMILES notation for methyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid?
The canonical SMILES for methyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid is CB(O)N1[C@@H]2CCC[C@@]1(C)CC(=O)C2.
What is the InChIKey of methyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid?
The InChIKey is DMMVMFZATODUKG-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H18BNO2/c1-10-5-3-4-8(6-9(13)7-10)12(10)11(2)14/h8,14H,3-7H2,1-2H3/t8-,10+/m1/s1.
What are the key properties of methyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid?
methyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid has a molecular weight of 195.07 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid is sourced from PubChem (CID 163568795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).