[(1R)-4-amino-1-[[4-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride

C22H36BClN2O3 — CID 18665506

IUPAC[(1R)-4-amino-1-[[4-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
SMILESCC(C)C12CCC(c3ccc(C(=O)N[C@@H](CCCN)B(O)O)cc3)(CC1)CC2.Cl
InChIInChI=1S/C22H35BN2O3.ClH/c1-16(2)21-9-12-22(13-10-21,14-11-21)18-7-5-17(6-8-18)20(26)25-19(23(27)28)4-3-15-24;/h5-8,16,19,27-28H,3-4,9-15,24H2,1-2H3,(H,25,26);1H/t19-,21?,22?;/m0./s1
InChIKeyLXWGRIZTJAZUDI-UKIDLIBESA-N
MW422.81 g/mol
LogP3.21
Rot. Bonds8

About [(1R)-4-amino-1-[[4-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride

[(1R)-4-amino-1-[[4-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride (PubChem CID 18665506) has the molecular formula C22H36BClN2O3 and a molecular weight of 422.81 g/mol. Its IUPAC name is [(1R)-4-amino-1-[[4-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[(1R)-4-amino-1-[[4-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
PubChem CID18665506
Molecular FormulaC22H36BClN2O3
Molecular Weight422.81 g/mol
Exact Mass422.25
IUPAC Name[(1R)-4-amino-1-[[4-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
SMILESCC(C)C12CCC(c3ccc(C(=O)N[C@@H](CCCN)B(O)O)cc3)(CC1)CC2.Cl
InChIInChI=1S/C22H35BN2O3.ClH/c1-16(2)21-9-12-22(13-10-21,14-11-21)18-7-5-17(6-8-18)20(26)25-19(23(27)28)4-3-15-24;/h5-8,16,19,27-28H,3-4,9-15,24H2,1-2H3,(H,25,26);1H/t19-,21?,22?;/m0./s1
InChIKeyLXWGRIZTJAZUDI-UKIDLIBESA-N
XLogP3.21
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.81
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[[4-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The IUPAC name of [(1R)-4-amino-1-[[4-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride (CID 18665506) is [(1R)-4-amino-1-[[4-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride.
What is the SMILES notation for [(1R)-4-amino-1-[[4-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The canonical SMILES for [(1R)-4-amino-1-[[4-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride is CC(C)C12CCC(c3ccc(C(=O)N[C@@H](CCCN)B(O)O)cc3)(CC1)CC2.Cl.
What is the InChIKey of [(1R)-4-amino-1-[[4-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The InChIKey is LXWGRIZTJAZUDI-UKIDLIBESA-N. The full InChI is InChI=1S/C22H35BN2O3.ClH/c1-16(2)21-9-12-22(13-10-21,14-11-21)18-7-5-17(6-8-18)20(26)25-19(23(27)28)4-3-15-24;/h5-8,16,19,27-28H,3-4,9-15,24H2,1-2H3,(H,25,26);1H/t19-,21?,22?;/m0./s1.
What are the key properties of [(1R)-4-amino-1-[[4-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
[(1R)-4-amino-1-[[4-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride has a molecular weight of 422.81 g/mol, XLogP of 3.21, 8 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-propan-2-yl-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride is sourced from PubChem (CID 18665506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).