[(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

C15H20BNO3 — CID 58035468

IUPAC[(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCB(O)N1[C@@H]2CC[C@@H]1CC(OC(=O)c1ccccc1)C2
InChIInChI=1S/C15H20BNO3/c1-16(19)17-12-7-8-13(17)10-14(9-12)20-15(18)11-5-3-2-4-6-11/h2-6,12-14,19H,7-10H2,1H3/t12-,13-/m1/s1
InChIKeyOKCLSTNRSPGVEV-CHWSQXEVSA-N
MW273.14 g/mol
LogP1.95
Rot. Bonds3

About [(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

[(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (PubChem CID 58035468) has the molecular formula C15H20BNO3 and a molecular weight of 273.14 g/mol. Its IUPAC name is [(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.

Molecular Properties

Compound Name[(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
PubChem CID58035468
Molecular FormulaC15H20BNO3
Molecular Weight273.14 g/mol
Exact Mass273.15
IUPAC Name[(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCB(O)N1[C@@H]2CC[C@@H]1CC(OC(=O)c1ccccc1)C2
InChIInChI=1S/C15H20BNO3/c1-16(19)17-12-7-8-13(17)10-14(9-12)20-15(18)11-5-3-2-4-6-11/h2-6,12-14,19H,7-10H2,1H3/t12-,13-/m1/s1
InChIKeyOKCLSTNRSPGVEV-CHWSQXEVSA-N
XLogP1.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 15102359
[(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 57391664
[3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate
CID 176887706
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
(4-methoxycyclohexyl) benzoate
CID 101493670
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-fluorobenzoate
CID 5147770
[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate
CID 126652663
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
CID 6936122
[(1S,5R)-8-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 57391706
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride
CID 2861856
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] pyridine-3-carboxylate
CID 46226602

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The IUPAC name of [(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (CID 58035468) is [(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.
What is the SMILES notation for [(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The canonical SMILES for [(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is CB(O)N1[C@@H]2CC[C@@H]1CC(OC(=O)c1ccccc1)C2.
What is the InChIKey of [(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The InChIKey is OKCLSTNRSPGVEV-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H20BNO3/c1-16(19)17-12-7-8-13(17)10-14(9-12)20-15(18)11-5-3-2-4-6-11/h2-6,12-14,19H,7-10H2,1H3/t12-,13-/m1/s1.
What are the key properties of [(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
[(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid has a molecular weight of 273.14 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is sourced from PubChem (CID 58035468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).