2-amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid

C19H28BF3N2O4 — CID 54588264

IUPAC2-amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H28BF3N2O4/c21-19(22,23)16-6-2-1-5-14(16)13-25-11-7-15(8-12-25)18(24,17(26)27)9-3-4-10-20(28)29/h1-2,5-6,15,28-29H,3-4,7-13,24H2,(H,26,27)
InChIKeyZESNVDBSHPTPTM-UHFFFAOYSA-N
MW416.25 g/mol
LogP2.34
Rot. Bonds9

About 2-amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid

2-amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid (PubChem CID 54588264) has the molecular formula C19H28BF3N2O4 and a molecular weight of 416.25 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid
PubChem CID54588264
Molecular FormulaC19H28BF3N2O4
Molecular Weight416.25 g/mol
Exact Mass416.21
IUPAC Name2-amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H28BF3N2O4/c21-19(22,23)16-6-2-1-5-14(16)13-25-11-7-15(8-12-25)18(24,17(26)27)9-3-4-10-20(28)29/h1-2,5-6,15,28-29H,3-4,7-13,24H2,(H,26,27)
InChIKeyZESNVDBSHPTPTM-UHFFFAOYSA-N
XLogP2.34
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.25
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid (CID 54588264) is 2-amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid?
The InChIKey is ZESNVDBSHPTPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BF3N2O4/c21-19(22,23)16-6-2-1-5-14(16)13-25-11-7-15(8-12-25)18(24,17(26)27)9-3-4-10-20(28)29/h1-2,5-6,15,28-29H,3-4,7-13,24H2,(H,26,27).
What are the key properties of 2-amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid?
2-amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid has a molecular weight of 416.25 g/mol, XLogP of 2.34, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 54588264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).