[(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

C17H27BF3NO4 — CID 118703808

IUPAC[(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
SMILESCC(C)C[C@](N)(OC(=O)C(F)(F)F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C17H27BF3NO4/c1-9(2)8-16(22,24-13(23)17(19,20)21)18-25-12-7-10-6-11(14(10,3)4)15(12,5)26-18/h9-12H,6-8,22H2,1-5H3/t10-,11-,12+,15-,16-/m0/s1
InChIKeyZPSPQFNTBAWSPQ-LZPUHMRESA-N
MW377.21 g/mol
LogP3.06
Rot. Bonds4

About [(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

[(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 (PubChem CID 118703808) has the molecular formula C17H27BF3NO4 and a molecular weight of 377.21 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118703808
Molecular FormulaC17H27BF3NO4
Molecular Weight377.21 g/mol
Exact Mass377.20
IUPAC Name[(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
SMILESCC(C)C[C@](N)(OC(=O)C(F)(F)F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C17H27BF3NO4/c1-9(2)8-16(22,24-13(23)17(19,20)21)18-25-12-7-10-6-11(14(10,3)4)15(12,5)26-18/h9-12H,6-8,22H2,1-5H3/t10-,11-,12+,15-,16-/m0/s1
InChIKeyZPSPQFNTBAWSPQ-LZPUHMRESA-N
XLogP3.06
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C[C@](N)(OC(=O)C(F)(F)F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of [(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?
The InChIKey is ZPSPQFNTBAWSPQ-LZPUHMRESA-N. The full InChI is InChI=1S/C17H27BF3NO4/c1-9(2)8-16(22,24-13(23)17(19,20)21)18-25-12-7-10-6-11(14(10,3)4)15(12,5)26-18/h9-12H,6-8,22H2,1-5H3/t10-,11-,12+,15-,16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 377.21 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118703808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).