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

C21H34BClN2O4 — CID 18665524

IUPAC[(1R)-5-amino-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride
SMILESCOC12CCC(c3ccc(C(=O)N[C@@H](CCCCN)B(O)O)cc3)(CC1)CC2.Cl
InChIInChI=1S/C21H33BN2O4.ClH/c1-28-21-12-9-20(10-13-21,11-14-21)17-7-5-16(6-8-17)19(25)24-18(22(26)27)4-2-3-15-23;/h5-8,18,26-27H,2-4,9-15,23H2,1H3,(H,24,25);1H/t18-,20?,21?;/m0./s1
InChIKeyLAQSCHIDFOVMBH-NWYPAAQFSA-N
MW424.78 g/mol
LogP2.34
Rot. Bonds9

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

[(1R)-5-amino-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride (PubChem CID 18665524) has the molecular formula C21H34BClN2O4 and a molecular weight of 424.78 g/mol. Its IUPAC name is [(1R)-5-amino-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[(1R)-5-amino-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride
PubChem CID18665524
Molecular FormulaC21H34BClN2O4
Molecular Weight424.78 g/mol
Exact Mass424.23
IUPAC Name[(1R)-5-amino-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride
SMILESCOC12CCC(c3ccc(C(=O)N[C@@H](CCCCN)B(O)O)cc3)(CC1)CC2.Cl
InChIInChI=1S/C21H33BN2O4.ClH/c1-28-21-12-9-20(10-13-21,11-14-21)17-7-5-16(6-8-17)19(25)24-18(22(26)27)4-2-3-15-23;/h5-8,18,26-27H,2-4,9-15,23H2,1H3,(H,24,25);1H/t18-,20?,21?;/m0./s1
InChIKeyLAQSCHIDFOVMBH-NWYPAAQFSA-N
XLogP2.34
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.78
LogP ≤ 52.34
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'}

Analyze [(1R)-5-amino-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride with MolForge

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Related Compounds

CID 145961802
CID 145961802
[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
CID 18665430
[(1R)-4-(diaminomethylideneamino)-1-[[4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
CID 18665431
[(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
CID 18665481
[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
CID 18665483
[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid
CID 18665484
[(1R)-4-amino-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
CID 18665485
[(1R)-4-(diaminomethylideneamino)-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
CID 18665487
[(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)-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

Frequently Asked Questions

What is the IUPAC name of [(1R)-5-amino-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride?
The IUPAC name of [(1R)-5-amino-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride (CID 18665524) is [(1R)-5-amino-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride.
What is the SMILES notation for [(1R)-5-amino-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride?
The canonical SMILES for [(1R)-5-amino-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride is COC12CCC(c3ccc(C(=O)N[C@@H](CCCCN)B(O)O)cc3)(CC1)CC2.Cl.
What is the InChIKey of [(1R)-5-amino-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride?
The InChIKey is LAQSCHIDFOVMBH-NWYPAAQFSA-N. The full InChI is InChI=1S/C21H33BN2O4.ClH/c1-28-21-12-9-20(10-13-21,11-14-21)17-7-5-16(6-8-17)19(25)24-18(22(26)27)4-2-3-15-23;/h5-8,18,26-27H,2-4,9-15,23H2,1H3,(H,24,25);1H/t18-,20?,21?;/m0./s1.
What are the key properties of [(1R)-5-amino-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride?
[(1R)-5-amino-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride has a molecular weight of 424.78 g/mol, XLogP of 2.34, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-amino-1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride is sourced from PubChem (CID 18665524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).