diethyl [(1R)-1,5-diaminopentyl]boronate

• ChemBase ID: 4496
• Molecular Formular: C9H23BN2O2
• Molecular Mass: 202.10212
• Monoisotopic Mass: 202.18525839
• SMILES: N[C@@H](CCCCN)B(OCC)OCC
• Canonical SMILES: NCCCC[C@@H](B(OCC)OCC)N
• InChI: InChI=1S/C9H23BN2O2/c1-3-13-10(14-4-2)9(12)7-5-6-8-11/h9H,3-8,11-12H2,1-2H3/t9-/m0/s1
• InChIKey: FYUGRVWDCBMIQX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(1R)-1,5-diaminopentyl]boronate
• IUPAC Traditional name: diethyl (1R)-1,5-diaminopentylboronate
• Synonyms: diethyl [(1R)-1,5-diaminopentyl]boronate

Database IDs

• PubChem SID: 160967928; 99443311
• PubChem CID: 46937028

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.945651
• LogD (pH = 7.4): -2.8477361
• Log P: 1.7632
• Molar Refractivity: 54.1293 cm^3
• Polarizability: 23.731411 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.85
• LOG S: -1.51
• Solubility (Water): 6.26e+00 g/l

DETAILS

DrugBank - DB06840

Drug information: experimental