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

C20H32BClN2O4 — CID 18665485

IUPAC[(1R)-4-amino-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
SMILESCOC12CCC(c3cccc(C(=O)N[C@@H](CCCN)B(O)O)c3)(CC1)CC2.Cl
InChIInChI=1S/C20H31BN2O4.ClH/c1-27-20-10-7-19(8-11-20,9-12-20)16-5-2-4-15(14-16)18(24)23-17(21(25)26)6-3-13-22;/h2,4-5,14,17,25-26H,3,6-13,22H2,1H3,(H,23,24);1H/t17-,19?,20?;/m0./s1
InChIKeyKXPOQFIYMKYLKC-KYGZQFDASA-N
MW410.75 g/mol
LogP1.95
Rot. Bonds8

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

[(1R)-4-amino-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride (PubChem CID 18665485) has the molecular formula C20H32BClN2O4 and a molecular weight of 410.75 g/mol. Its IUPAC name is [(1R)-4-amino-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[(1R)-4-amino-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
PubChem CID18665485
Molecular FormulaC20H32BClN2O4
Molecular Weight410.75 g/mol
Exact Mass410.21
IUPAC Name[(1R)-4-amino-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
SMILESCOC12CCC(c3cccc(C(=O)N[C@@H](CCCN)B(O)O)c3)(CC1)CC2.Cl
InChIInChI=1S/C20H31BN2O4.ClH/c1-27-20-10-7-19(8-11-20,9-12-20)16-5-2-4-15(14-16)18(24)23-17(21(25)26)6-3-13-22;/h2,4-5,14,17,25-26H,3,6-13,22H2,1H3,(H,23,24);1H/t17-,19?,20?;/m0./s1
InChIKeyKXPOQFIYMKYLKC-KYGZQFDASA-N
XLogP1.95
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.75
LogP ≤ 51.95
H-Bond Donors ≤ 54
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-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The IUPAC name of [(1R)-4-amino-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride (CID 18665485) is [(1R)-4-amino-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride.
What is the SMILES notation for [(1R)-4-amino-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The canonical SMILES for [(1R)-4-amino-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride is COC12CCC(c3cccc(C(=O)N[C@@H](CCCN)B(O)O)c3)(CC1)CC2.Cl.
What is the InChIKey of [(1R)-4-amino-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
The InChIKey is KXPOQFIYMKYLKC-KYGZQFDASA-N. The full InChI is InChI=1S/C20H31BN2O4.ClH/c1-27-20-10-7-19(8-11-20,9-12-20)16-5-2-4-15(14-16)18(24)23-17(21(25)26)6-3-13-22;/h2,4-5,14,17,25-26H,3,6-13,22H2,1H3,(H,23,24);1H/t17-,19?,20?;/m0./s1.
What are the key properties of [(1R)-4-amino-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride?
[(1R)-4-amino-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride has a molecular weight of 410.75 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-amino-1-[[3-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride is sourced from PubChem (CID 18665485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).