[(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate

C17H29BF3NO4 — CID 20823732

IUPAC[(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate
SMILESCC(C)C[C@@H]([NH3+])B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.O=C([O-])C(F)(F)F
InChIInChI=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
InChIKeySRFQKJZNJYTMNI-AJQRTZQTSA-N
MW379.23 g/mol
LogP1.21
Rot. Bonds3

About [(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate

[(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate (PubChem CID 20823732) has the molecular formula C17H29BF3NO4 and a molecular weight of 379.23 g/mol. Its IUPAC name is [(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate
PubChem CID20823732
Molecular FormulaC17H29BF3NO4
Molecular Weight379.23 g/mol
Exact Mass379.21
IUPAC Name[(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate
SMILESCC(C)C[C@@H]([NH3+])B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.O=C([O-])C(F)(F)F
InChIInChI=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
InChIKeySRFQKJZNJYTMNI-AJQRTZQTSA-N
XLogP1.21
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

4,6-Methano-1,3,2-benzodioxaborole-2-methanamine, hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-, (alphaR,3aS,4S,6S,7aR)-, 2,2,2-trifluoroacetate (1:1)
CID 44244713
Phenylethylisothiocyanate
CID 60146144
(R)-3-Methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butan-1-amine
CID 44244714
(1R)-3-methyl-1-[(3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methano-1,3,2-benzodioxaborol-2-yl]butan-1-aminium
CID 86680642
2,2,2-trifluoroacetic acid;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
CID 22942069
2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 22942071
2,2,2-trifluoroacetic acid;1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pent-4-en-1-amine
CID 70286675
[(1R)-1-amino-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2,2,2-trifluoroacetate
CID 118703808
(S)-BoroLeu-(+)-Pinanediol trifluoroacetate
CID 118989667
(AR,3AS,4S,6S,7AR)-Hexahydro-3A,8,8-trimethyl-alpha-(2-methylpropyl)-4,6-methano-1,3,2-benzoioxaborole-2-methanamine 2,2,2-trifluoroacetate
CID 129317538
(R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butan-1-aminium 2,2,2-trifluoroacetate
CID 155885643
carbamic acid;(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 158984722

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate (CID 20823732) is [(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate is CC(C)C[C@@H]([NH3+])B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is SRFQKJZNJYTMNI-AJQRTZQTSA-N. The full InChI is 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.
What are the key properties of [(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate?
[(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 379.23 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 20823732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).