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

C17H26BF3NO4- — CID 161125337

IUPAC(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@@H](N)CC4CC4)O[C@@]3(C)[C@H]1C2.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H26BNO2.C2HF3O2/c1-14(2)10-7-11(14)15(3)12(8-10)18-16(19-15)13(17)6-9-4-5-9;3-2(4,5)1(6)7/h9-13H,4-8,17H2,1-3H3;(H,6,7)/p-1/t10-,11-,12+,13-,15-;/m0./s1
InChIKeyBMDVMWQSCNLZFG-CDVUYJLHSA-M
MW376.20 g/mol
LogP1.68
Rot. Bonds3

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

(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate (PubChem CID 161125337) has the molecular formula C17H26BF3NO4- and a molecular weight of 376.20 g/mol. Its IUPAC name is (1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate
PubChem CID161125337
Molecular FormulaC17H26BF3NO4-
Molecular Weight376.20 g/mol
Exact Mass376.19
IUPAC Name(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@@H](N)CC4CC4)O[C@@]3(C)[C@H]1C2.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H26BNO2.C2HF3O2/c1-14(2)10-7-11(14)15(3)12(8-10)18-16(19-15)13(17)6-9-4-5-9;3-2(4,5)1(6)7/h9-13H,4-8,17H2,1-3H3;(H,6,7)/p-1/t10-,11-,12+,13-,15-;/m0./s1
InChIKeyBMDVMWQSCNLZFG-CDVUYJLHSA-M
XLogP1.68
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate?
The IUPAC name of (1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate (CID 161125337) is (1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate.
What is the SMILES notation for (1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate?
The canonical SMILES for (1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate is CC1(C)[C@@H]2C[C@H]3OB([C@@H](N)CC4CC4)O[C@@]3(C)[C@H]1C2.O=C([O-])C(F)(F)F.
What is the InChIKey of (1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate?
The InChIKey is BMDVMWQSCNLZFG-CDVUYJLHSA-M. The full InChI is InChI=1S/C15H26BNO2.C2HF3O2/c1-14(2)10-7-11(14)15(3)12(8-10)18-16(19-15)13(17)6-9-4-5-9;3-2(4,5)1(6)7/h9-13H,4-8,17H2,1-3H3;(H,6,7)/p-1/t10-,11-,12+,13-,15-;/m0./s1.
What are the key properties of (1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate?
(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate has a molecular weight of 376.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;2,2,2-trifluoroacetate is sourced from PubChem (CID 161125337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).