[(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid

C8H15BN2O3 — CID 58595488

IUPAC[(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
SMILESCOC(=O)[C@H]1NC2CC1N(B(C)O)C2
InChIInChI=1S/C8H15BN2O3/c1-9(13)11-4-5-3-6(11)7(10-5)8(12)14-2/h5-7,10,13H,3-4H2,1-2H3/t5?,6?,7-/m0/s1
InChIKeyXYEROCCHBDVZLF-AHXFUIDQSA-N
MW198.03 g/mol
LogP-1.32
Rot. Bonds2

About [(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid

[(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid (PubChem CID 58595488) has the molecular formula C8H15BN2O3 and a molecular weight of 198.03 g/mol. Its IUPAC name is [(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid.

Molecular Properties

Compound Name[(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
PubChem CID58595488
Molecular FormulaC8H15BN2O3
Molecular Weight198.03 g/mol
Exact Mass198.12
IUPAC Name[(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
SMILESCOC(=O)[C@H]1NC2CC1N(B(C)O)C2
InChIInChI=1S/C8H15BN2O3/c1-9(13)11-4-5-3-6(11)7(10-5)8(12)14-2/h5-7,10,13H,3-4H2,1-2H3/t5?,6?,7-/m0/s1
InChIKeyXYEROCCHBDVZLF-AHXFUIDQSA-N
XLogP-1.32
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.03
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid?
The IUPAC name of [(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid (CID 58595488) is [(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid.
What is the SMILES notation for [(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid?
The canonical SMILES for [(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid is COC(=O)[C@H]1NC2CC1N(B(C)O)C2.
What is the InChIKey of [(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid?
The InChIKey is XYEROCCHBDVZLF-AHXFUIDQSA-N. The full InChI is InChI=1S/C8H15BN2O3/c1-9(13)11-4-5-3-6(11)7(10-5)8(12)14-2/h5-7,10,13H,3-4H2,1-2H3/t5?,6?,7-/m0/s1.
What are the key properties of [(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid?
[(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid has a molecular weight of 198.03 g/mol, XLogP of -1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid is sourced from PubChem (CID 58595488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).