[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid

C10H19BO3 — CID 175508536

IUPAC[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@H](OB(O)O)C2
InChIInChI=1S/C10H19BO3/c1-9(2)7-4-5-10(9,3)8(6-7)14-11(12)13/h7-8,12-13H,4-6H2,1-3H3/t7-,8+,10-/m1/s1
InChIKeyIPTUUUVAMGTVTM-KHQFGBGNSA-N
MW198.07 g/mol
LogP1.19
Rot. Bonds2

About [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid

[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid (PubChem CID 175508536) has the molecular formula C10H19BO3 and a molecular weight of 198.07 g/mol. Its IUPAC name is [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid.

Molecular Properties

Compound Name[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid
PubChem CID175508536
Molecular FormulaC10H19BO3
Molecular Weight198.07 g/mol
Exact Mass198.14
IUPAC Name[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@H](OB(O)O)C2
InChIInChI=1S/C10H19BO3/c1-9(2)7-4-5-10(9,3)8(6-7)14-11(12)13/h7-8,12-13H,4-6H2,1-3H3/t7-,8+,10-/m1/s1
InChIKeyIPTUUUVAMGTVTM-KHQFGBGNSA-N
XLogP1.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.07
LogP ≤ 51.19
H-Bond Donors ≤ 52
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 [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid?
The IUPAC name of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid (CID 175508536) is [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid.
What is the SMILES notation for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid?
The canonical SMILES for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid is CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OB(O)O)C2.
What is the InChIKey of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid?
The InChIKey is IPTUUUVAMGTVTM-KHQFGBGNSA-N. The full InChI is InChI=1S/C10H19BO3/c1-9(2)7-4-5-10(9,3)8(6-7)14-11(12)13/h7-8,12-13H,4-6H2,1-3H3/t7-,8+,10-/m1/s1.
What are the key properties of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid?
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid has a molecular weight of 198.07 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid is sourced from PubChem (CID 175508536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).