[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

C14H22BN3O — CID 59451242

IUPAC[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCB(O)N1[C@@H]2CC[C@H]1CC(Nc1ccccc1N)C2
InChIInChI=1S/C14H22BN3O/c1-15(19)18-11-6-7-12(18)9-10(8-11)17-14-5-3-2-4-13(14)16/h2-5,10-12,17,19H,6-9,16H2,1H3/t10?,11-,12+
InChIKeyCAIPYNAMOUZBGY-YOGCLGLASA-N
MW259.16 g/mol
LogP1.79
Rot. Bonds3

About [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (PubChem CID 59451242) has the molecular formula C14H22BN3O and a molecular weight of 259.16 g/mol. Its IUPAC name is [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.

Molecular Properties

Compound Name[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
PubChem CID59451242
Molecular FormulaC14H22BN3O
Molecular Weight259.16 g/mol
Exact Mass259.19
IUPAC Name[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCB(O)N1[C@@H]2CC[C@H]1CC(Nc1ccccc1N)C2
InChIInChI=1S/C14H22BN3O/c1-15(19)18-11-6-7-12(18)9-10(8-11)17-14-5-3-2-4-13(14)16/h2-5,10-12,17,19H,6-9,16H2,1H3/t10?,11-,12+
InChIKeyCAIPYNAMOUZBGY-YOGCLGLASA-N
XLogP1.79
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The IUPAC name of [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (CID 59451242) is [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.
What is the SMILES notation for [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The canonical SMILES for [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is CB(O)N1[C@@H]2CC[C@H]1CC(Nc1ccccc1N)C2.
What is the InChIKey of [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The InChIKey is CAIPYNAMOUZBGY-YOGCLGLASA-N. The full InChI is InChI=1S/C14H22BN3O/c1-15(19)18-11-6-7-12(18)9-10(8-11)17-14-5-3-2-4-13(14)16/h2-5,10-12,17,19H,6-9,16H2,1H3/t10?,11-,12+.
What are the key properties of [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid has a molecular weight of 259.16 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is sourced from PubChem (CID 59451242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).