CAS 179324-87-9|(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]butan-1-amine; trifluoroacetic acid|(R)-Boroleucine-(1S,2S,3R,5S)-(+)-pinanediol ester t...

General Information

Structure

Molecular Formula

C₁₇H₂₉BF₃NO₄

Molecular Mass

379.2226696

Exact Mass

379.21417347

Charge

InChI

InChI=1S/C15H28BNO2.C2HF3O2/c1-9(2)6-13(17)16-18-12-8-10-7-11(14(10,3)4)15(12,5)19-16;3-2(4,5)1(6)7/h9-13H,6-8,17H2,1-5H3;(H,6,7)/t10?,11?,12-,13+,15+;/m1./s1

InChIKey

SRFQKJZNJYTMNI-ONEMIRJESA-N

Canonic Smiles

OC(=O)C(F)(F)F.CC(C[C@@H](B1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)N)C

Isomeric Smiles

[C@@]12(OB(O[C@@H]2C[C@H]2C([C@@H]1C2)(C)C)[C@H](CC(C)C)N)C.C(C(=O)O)(F)(F)F

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.97919554

LogD (pH = 7.4)

2.3768718

Log P

4.2635

Molar Refractivity

71.3868

Polarizability

31.071415

Polar Surface Area

44.48

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]butan-1-amine; trifluoroacetic acid (1R)-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]-3-methylbutan-1-amine; trifluoroacetic acid

Synonyms

(R)-Boroleucine-(1S,2S,3R,5S)-(+)-pinanediol ester trifluoroacetate

IUPAC name

Names and Identifiers

Registration numbers

CAS Number

179324-87-9

MDL Number

MFCD10566030

PubChem CID

44244713

PubChem SID