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

C21H33BN2O4 — CID 18665521

IUPAC[(1R)-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(methylamino)butyl]boronic acid
SMILESCNCCC[C@H](NC(=O)c1ccc(C23CCC(OC)(CC2)CC3)cc1)B(O)O
InChIInChI=1S/C21H33BN2O4/c1-23-15-3-4-18(22(26)27)24-19(25)16-5-7-17(8-6-16)20-9-12-21(28-2,13-10-20)14-11-20/h5-8,18,23,26-27H,3-4,9-15H2,1-2H3,(H,24,25)/t18-,20?,21?/m0/s1
InChIKeyJJEVMKNBAHPJIJ-PELRDEGISA-N
MW388.32 g/mol
LogP1.79
Rot. Bonds9

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

[(1R)-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(methylamino)butyl]boronic acid (PubChem CID 18665521) has the molecular formula C21H33BN2O4 and a molecular weight of 388.32 g/mol. Its IUPAC name is [(1R)-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(methylamino)butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(methylamino)butyl]boronic acid
PubChem CID18665521
Molecular FormulaC21H33BN2O4
Molecular Weight388.32 g/mol
Exact Mass388.25
IUPAC Name[(1R)-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(methylamino)butyl]boronic acid
SMILESCNCCC[C@H](NC(=O)c1ccc(C23CCC(OC)(CC2)CC3)cc1)B(O)O
InChIInChI=1S/C21H33BN2O4/c1-23-15-3-4-18(22(26)27)24-19(25)16-5-7-17(8-6-16)20-9-12-21(28-2,13-10-20)14-11-20/h5-8,18,23,26-27H,3-4,9-15H2,1-2H3,(H,24,25)/t18-,20?,21?/m0/s1
InChIKeyJJEVMKNBAHPJIJ-PELRDEGISA-N
XLogP1.79
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(methylamino)butyl]boronic acid?
The IUPAC name of [(1R)-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(methylamino)butyl]boronic acid (CID 18665521) is [(1R)-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(methylamino)butyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(methylamino)butyl]boronic acid?
The canonical SMILES for [(1R)-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(methylamino)butyl]boronic acid is CNCCC[C@H](NC(=O)c1ccc(C23CCC(OC)(CC2)CC3)cc1)B(O)O.
What is the InChIKey of [(1R)-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(methylamino)butyl]boronic acid?
The InChIKey is JJEVMKNBAHPJIJ-PELRDEGISA-N. The full InChI is InChI=1S/C21H33BN2O4/c1-23-15-3-4-18(22(26)27)24-19(25)16-5-7-17(8-6-16)20-9-12-21(28-2,13-10-20)14-11-20/h5-8,18,23,26-27H,3-4,9-15H2,1-2H3,(H,24,25)/t18-,20?,21?/m0/s1.
What are the key properties of [(1R)-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(methylamino)butyl]boronic acid?
[(1R)-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(methylamino)butyl]boronic acid has a molecular weight of 388.32 g/mol, XLogP of 1.79, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]-4-(methylamino)butyl]boronic acid is sourced from PubChem (CID 18665521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).