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

C19H29BCl2N2O3 — CID 18665490

IUPAC[(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
SMILESCl.NCCC[C@H](NC(=O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1)B(O)O
InChIInChI=1S/C19H28BClN2O3.ClH/c21-19-10-7-18(8-11-19,9-12-19)15-5-3-14(4-6-15)17(24)23-16(20(25)26)2-1-13-22;/h3-6,16,25-26H,1-2,7-13,22H2,(H,23,24);1H/t16-,18?,19?;/m0./s1
InChIKeyQTRACWHAYSBSGZ-DBQIVUEFSA-N
MW415.17 g/mol
LogP2.54
Rot. Bonds7

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

[(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride (PubChem CID 18665490) has the molecular formula C19H29BCl2N2O3 and a molecular weight of 415.17 g/mol. Its IUPAC name is [(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
PubChem CID18665490
Molecular FormulaC19H29BCl2N2O3
Molecular Weight415.17 g/mol
Exact Mass414.16
IUPAC Name[(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
SMILESCl.NCCC[C@H](NC(=O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1)B(O)O
InChIInChI=1S/C19H28BClN2O3.ClH/c21-19-10-7-18(8-11-19,9-12-19)15-5-3-14(4-6-15)17(24)23-16(20(25)26)2-1-13-22;/h3-6,16,25-26H,1-2,7-13,22H2,(H,23,24);1H/t16-,18?,19?;/m0./s1
InChIKeyQTRACWHAYSBSGZ-DBQIVUEFSA-N
XLogP2.54
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.17
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The IUPAC name of [(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride (CID 18665490) is [(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride.
What is the SMILES notation for [(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The canonical SMILES for [(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride is Cl.NCCC[C@H](NC(=O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1)B(O)O.
What is the InChIKey of [(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The InChIKey is QTRACWHAYSBSGZ-DBQIVUEFSA-N. The full InChI is InChI=1S/C19H28BClN2O3.ClH/c21-19-10-7-18(8-11-19,9-12-19)15-5-3-14(4-6-15)17(24)23-16(20(25)26)2-1-13-22;/h3-6,16,25-26H,1-2,7-13,22H2,(H,23,24);1H/t16-,18?,19?;/m0./s1.
What are the key properties of [(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
[(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride has a molecular weight of 415.17 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride is sourced from PubChem (CID 18665490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).