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

C20H31BCl2N2O3 — CID 18665495

IUPAC[(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride
SMILESCl.NCCCC[C@H](NC(=O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1)B(O)O
InChIInChI=1S/C20H30BClN2O3.ClH/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);1H/t17-,19?,20?;/m0./s1
InChIKeyNMHFNEKROLOWNB-KYGZQFDASA-N
MW429.20 g/mol
LogP2.93
Rot. Bonds8

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

[(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride (PubChem CID 18665495) has the molecular formula C20H31BCl2N2O3 and a molecular weight of 429.20 g/mol. Its IUPAC name is [(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride
PubChem CID18665495
Molecular FormulaC20H31BCl2N2O3
Molecular Weight429.20 g/mol
Exact Mass428.18
IUPAC Name[(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride
SMILESCl.NCCCC[C@H](NC(=O)c1ccc(C23CCC(Cl)(CC2)CC3)cc1)B(O)O
InChIInChI=1S/C20H30BClN2O3.ClH/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);1H/t17-,19?,20?;/m0./s1
InChIKeyNMHFNEKROLOWNB-KYGZQFDASA-N
XLogP2.93
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.20
LogP ≤ 52.93
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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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;hydrochloride?
The IUPAC name of [(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride (CID 18665495) is [(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride.
What is the SMILES notation for [(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride?
The canonical SMILES for [(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is NMHFNEKROLOWNB-KYGZQFDASA-N. The full InChI is InChI=1S/C20H30BClN2O3.ClH/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);1H/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;hydrochloride?
[(1R)-5-amino-1-[[4-(4-chloro-1-bicyclo[2.2.2]octanyl)benzoyl]amino]pentyl]boronic acid;hydrochloride has a molecular weight of 429.20 g/mol, XLogP of 2.93, 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;hydrochloride is sourced from PubChem (CID 18665495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).