[(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid

C19H26BBrClNO3 — CID 18665492

IUPAC[(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
SMILESO=C(N[C@@H](CCCBr)B(O)O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1
InChIInChI=1S/C19H26BBrClNO3/c21-13-1-2-16(20(25)26)23-17(24)14-3-5-15(6-4-14)18-7-10-19(22,11-8-18)12-9-18/h3-6,16,25-26H,1-2,7-13H2,(H,23,24)/t16-,18?,19?/m0/s1
InChIKeyYOSGCVSUJHBTBA-IVMQYODDSA-N
MW442.59 g/mol
LogP3.56
Rot. Bonds7

About [(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid

[(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid (PubChem CID 18665492) has the molecular formula C19H26BBrClNO3 and a molecular weight of 442.59 g/mol. Its IUPAC name is [(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
PubChem CID18665492
Molecular FormulaC19H26BBrClNO3
Molecular Weight442.59 g/mol
Exact Mass441.09
IUPAC Name[(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
SMILESO=C(N[C@@H](CCCBr)B(O)O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1
InChIInChI=1S/C19H26BBrClNO3/c21-13-1-2-16(20(25)26)23-17(24)14-3-5-15(6-4-14)18-7-10-19(22,11-8-18)12-9-18/h3-6,16,25-26H,1-2,7-13H2,(H,23,24)/t16-,18?,19?/m0/s1
InChIKeyYOSGCVSUJHBTBA-IVMQYODDSA-N
XLogP3.56
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid with MolForge

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Related Compounds

[4-[[(4-Phenylbenzoyl)amino]methyl]phenyl]boronic acid
CID 127028760
[4-[(4-Phenylphenyl)methylcarbamoyl]phenyl]boronic acid
CID 127029037
N-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide
CID 4635745
[(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
CID 18665490
[(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
CID 18665491
[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;hydrochloride
CID 18665493
[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid
CID 18665494
[(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride
CID 18665495
[(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid
CID 18665496
[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid;hydrochloride
CID 18665497
[(1R)-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-5-(diaminomethylideneamino)pentyl]boronic acid
CID 18665498
[(1R)-4-amino-1-[[4-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
CID 18665506

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid (CID 18665492) is [(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid is O=C(N[C@@H](CCCBr)B(O)O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1.
What is the InChIKey of [(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid?
The InChIKey is YOSGCVSUJHBTBA-IVMQYODDSA-N. The full InChI is InChI=1S/C19H26BBrClNO3/c21-13-1-2-16(20(25)26)23-17(24)14-3-5-15(6-4-14)18-7-10-19(22,11-8-18)12-9-18/h3-6,16,25-26H,1-2,7-13H2,(H,23,24)/t16-,18?,19?/m0/s1.
What are the key properties of [(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid?
[(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid has a molecular weight of 442.59 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-bromo-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid is sourced from PubChem (CID 18665492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).