4,6-Methano-1,3,2-benzodioxaborole-2-methanamine, hexahydro-3a,8,8-trimethyl-α-(2-methylpropyl)-, (αR,3aS,4S,6S,7aR)-, 2,2,2-trifluoroacetate (1:1)

C₁₇H₂₉BF₃NO₄CAS 179324-87-9379.23 g/mol

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Alkyl halide Boronic ester Carboxylic acid Primary amine

Properties

Molecular formula: C₁₇H₂₉BF₃NO₄
Molar mass: 379.23 g/mol
Exact mass: 379.2142 Da
logP: 3.26Crippen estimate
Polar surface area: 81.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3
Stereocentres: R, R, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

179324-87-9

SMILES

CC(C)C[C@H](N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.O=C(O)C(F)(F)F

InChIKey

SRFQKJZNJYTMNI-CDVUYJLHSA-N

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-;/m0./s1

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Names and synonyms

2 names

4,6-Methano-1,3,2-benzodioxaborole-2-methanamine, hexahydro-3a,5,5-trimethyl-α-(2-methylpropyl)-, [3aS-[2(S*),3aα,4β,6β,7aα]]-, trifluoroacetate
4,6-Methano-1,3,2-benzodioxaborole-2-methanamine, hexahydro-3a,5,5-trimethyl-α-(2-methylpropyl)-, (αR,3aS,4S,6S,7aR)-, trifluoroacetate

Work with 4,6-Methano-1,3,2-benzodioxaborole-2-methanamine, hexahydro-3a,8,8-trimethyl-α-(2-methylpropyl)-, (αR,3aS,4S,6S,7aR)-, 2,2,2-trifluoroacetate (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Trifluoroacetic acid76-05-1Free acid Trifluoroacetic acid-d599-00-8Free acid, labelled Sodium trifluoroacetate2923-18-4Salt Silver trifluoroacetate2966-50-9Salt Mercuric trifluoroacetate13257-51-7Salt Lithium trifluoroacetate2923-17-3Salt N-Methylanilinium trifluoroacetate29885-95-8Salt Pyridinium trifluoroacetate464-05-1Salt Thallium(III) trifluoroacetate23586-53-0Salt Potassium trifluoroacetate2923-16-2Salt Copper(II) trifluoroacetate hydrate123333-88-0Salt LL-37 (human) trifluoroacetate salt597562-32-8Salt

Similar compounds

Phenylalanin-isobutylboronsaure-ester205393-21-148 % similar 2-Methylpropaneboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester84110-34-946 % similar Pyrrolidine, 2-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-, hydrochloride (1:1), (2R)-147208-69-341 % similar α-Pinene oxide1686-14-234 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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