[(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride

C19H30BClN2O4 — CID 18665481

IUPAC[(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
SMILESCl.NCCC[C@H](NC(=O)c1cccc(C23CCC(O)(CC2)CC3)c1)B(O)O
InChIInChI=1S/C19H29BN2O4.ClH/c21-12-2-5-16(20(25)26)22-17(23)14-3-1-4-15(13-14)18-6-9-19(24,10-7-18)11-8-18;/h1,3-4,13,16,24-26H,2,5-12,21H2,(H,22,23);1H/t16-,18?,19?;/m0./s1
InChIKeyLMVSMMXDIKXHGI-DBQIVUEFSA-N
MW396.72 g/mol
LogP1.29
Rot. Bonds7

About [(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride

[(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride (PubChem CID 18665481) has the molecular formula C19H30BClN2O4 and a molecular weight of 396.72 g/mol. Its IUPAC name is [(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
PubChem CID18665481
Molecular FormulaC19H30BClN2O4
Molecular Weight396.72 g/mol
Exact Mass396.20
IUPAC Name[(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
SMILESCl.NCCC[C@H](NC(=O)c1cccc(C23CCC(O)(CC2)CC3)c1)B(O)O
InChIInChI=1S/C19H29BN2O4.ClH/c21-12-2-5-16(20(25)26)22-17(23)14-3-1-4-15(13-14)18-6-9-19(24,10-7-18)11-8-18;/h1,3-4,13,16,24-26H,2,5-12,21H2,(H,22,23);1H/t16-,18?,19?;/m0./s1
InChIKeyLMVSMMXDIKXHGI-DBQIVUEFSA-N
XLogP1.29
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.72
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The IUPAC name of [(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride (CID 18665481) is [(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride.
What is the SMILES notation for [(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The canonical SMILES for [(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride is Cl.NCCC[C@H](NC(=O)c1cccc(C23CCC(O)(CC2)CC3)c1)B(O)O.
What is the InChIKey of [(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The InChIKey is LMVSMMXDIKXHGI-DBQIVUEFSA-N. The full InChI is InChI=1S/C19H29BN2O4.ClH/c21-12-2-5-16(20(25)26)22-17(23)14-3-1-4-15(13-14)18-6-9-19(24,10-7-18)11-8-18;/h1,3-4,13,16,24-26H,2,5-12,21H2,(H,22,23);1H/t16-,18?,19?;/m0./s1.
What are the key properties of [(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
[(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride has a molecular weight of 396.72 g/mol, XLogP of 1.29, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-amino-1-[[3-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride is sourced from PubChem (CID 18665481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).