(αS,3aS,4S,6S,7aR)-α-Butylhexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborole-2-methanamine 2,2,2-Trifluoroacetate - CAS 1135491-95-0

Catalog:	BB071750
Product Name:	(αS,3aS,4S,6S,7aR)-α-Butylhexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborole-2-methanamine 2,2,2-Trifluoroacetate
CAS:	1135491-95-0
Synonyms:	(alphaS,3aS,4S,6S,7aR)-alpha-Butylhexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborole-2-methanamine 2,2,2-Trifluoroacetate; 2,2,2-Trifluoroacetic acid; (1S)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine; (alphaS,3aS,4S,6S,7aR)-alpha-Butylhexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborole-2-methanamin

Technical Data

IUPAC Name:	2,2,2-trifluoroacetic acid(1S)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine
Description:	(αS,3aS,4S,6S,7aR)-α-Butylhexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborole-2-methanamine 2,2,2-Trifluoroacetate is an intermediate in the synthesis of selective peptidyl boronic acid inhibitors of serine protease prostate-specific antigen.
Molecular Weight:	379.22
Molecular Formula:	C17H29BF3NO4
Canonical SMILES:	B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CCCC)N.C(=O)(C(F)(F)F)O
InChI:	InChI=1S/C15H28BNO2.C2HF3O2/c1-5-6-7-13(17)16-18-12-9-10-8-11(14(10,2)3)15(12,4)19-163-2(4,5)1(6)7/h10-13H,5-9,17H2,1-4H3(H,6,7)/t10-,11-,12+,13+,15-/m0./s1
InChI Key:	CNKRRLISCPEPHN-AJQRTZQTSA-N
Solubility:	Ethyl Acetate

Complexity:	446
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	5
Defined Bond Stereocenter Count:	0
Exact Mass:	379.2141731
Formal Charge:	0
Heavy Atom Count:	26
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	379.2141731
Rotatable Bond Count:	4
Topological Polar Surface Area:	81.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0