CAS 131100-00-0|(1R)-1-Amino-4-bromobutan-1-ylboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester hydrochloride|(1R)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]deca...

General Information

Structure

Molecular Formula

C₁₄H₂₆BBrClNO₂

Molecular Mass

366.52974

Exact Mass

365.09284916

Charge

InChI

InChI=1S/C14H25BBrNO2.ClH/c1-13(2)9-7-10(13)14(3)11(8-9)18-15(19-14)12(17)5-4-6-16;/h9-12H,4-8,17H2,1-3H3;1H/t9?,10?,11-,12+,14+;/m1./s1

InChIKey

CDYXWBZBKWTDFI-PCHASZHXSA-N

Canonic Smiles

BrCCC[C@@H](B1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)N.Cl

Isomeric Smiles

[C@@]12(OB(O[C@@H]2C[C@H]2C([C@@H]1C2)(C)C)[C@@H](N)CCCBr)C.Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.7095408

LogD (pH = 7.4)

2.1028678

Log P

3.9959

Molar Refractivity

74.8014

Polarizability

31.869114

Polar Surface Area

44.48

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(1R)-1-Amino-4-bromobutan-1-ylboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester hydrochloride

IUPAC name

(1R)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]butan-1-amine hydrochloride (1R)-4-bromo-1-[(1S,2S,6R,8S)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0²,⁶]decan-4-yl]butan-1-amine hydrochloride

IUPAC Traditional name

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers