[(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid

C20H30BClN2O3 — CID 18665496

IUPAC[(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid
SMILESNCCCC[C@H](NC(=O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1)B(O)O
InChIInChI=1S/C20H30BClN2O3/c22-20-11-8-19(9-12-20,10-13-20)16-6-4-15(5-7-16)18(25)24-17(21(26)27)3-1-2-14-23/h4-7,17,26-27H,1-3,8-14,23H2,(H,24,25)/t17-,19?,20?/m0/s1
InChIKeyFHQTZQKKTVWOFC-KKXNLOMOSA-N
MW392.74 g/mol
LogP2.51
Rot. Bonds8

About [(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid

[(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid (PubChem CID 18665496) has the molecular formula C20H30BClN2O3 and a molecular weight of 392.74 g/mol. Its IUPAC name is [(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid.

Molecular Properties

Compound Name[(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid
PubChem CID18665496
Molecular FormulaC20H30BClN2O3
Molecular Weight392.74 g/mol
Exact Mass392.20
IUPAC Name[(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid
SMILESNCCCC[C@H](NC(=O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1)B(O)O
InChIInChI=1S/C20H30BClN2O3/c22-20-11-8-19(9-12-20,10-13-20)16-6-4-15(5-7-16)18(25)24-17(21(26)27)3-1-2-14-23/h4-7,17,26-27H,1-3,8-14,23H2,(H,24,25)/t17-,19?,20?/m0/s1
InChIKeyFHQTZQKKTVWOFC-KKXNLOMOSA-N
XLogP2.51
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.74
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Tert-butyl-N-(2-phenylethyl)benzamide
CID 809340
N-[[4-(hydroxycarbamoyl)cyclohexyl]methyl]-4-phenylbenzamide
CID 10215484
Biphenyl-4-carboxylic acid (3,3-dimethyl-butyl)-amide
CID 11044208
4'-Chloro-biphenyl-4-carboxylic acid-[2-(4-piperidin-1-ylmethyl-phenyl)-ethyl]-amide
CID 11743571
4'-Chloro-biphenyl-4-carboxylic acid [2-(4-aminomethyl-phenyl)-ethyl]-amide
CID 60130349
4-tert-butyl-N-(4-chlorobenzyl)benzamide
CID 873062
4-[[(4-tert-butylbenzoyl)amino]methyl]-N-methylbenzamide
CID 84422330
4-[[(4-tert-butylbenzoyl)amino]methyl]-N,N-dimethylbenzamide
CID 84425006
[4-(5-Phenylpentylcarbamoyl)phenyl]boronic acid
CID 127026548
[4-(4-Phenylbutylcarbamoyl)phenyl]boronic acid
CID 127026858
[4-[2-Oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid
CID 127027524
[4-[[(4-Phenylbenzoyl)amino]methyl]phenyl]boronic acid
CID 127028760

Frequently Asked Questions

What is the IUPAC name of [(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid?
The IUPAC name of [(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid (CID 18665496) is [(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid.
What is the SMILES notation for [(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid?
The canonical SMILES for [(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid is NCCCC[C@H](NC(=O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1)B(O)O.
What is the InChIKey of [(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid?
The InChIKey is FHQTZQKKTVWOFC-KKXNLOMOSA-N. The full InChI is InChI=1S/C20H30BClN2O3/c22-20-11-8-19(9-12-20,10-13-20)16-6-4-15(5-7-16)18(25)24-17(21(26)27)3-1-2-14-23/h4-7,17,26-27H,1-3,8-14,23H2,(H,24,25)/t17-,19?,20?/m0/s1.
What are the key properties of [(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid?
[(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid has a molecular weight of 392.74 g/mol, XLogP of 2.51, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid is sourced from PubChem (CID 18665496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).