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

C18H28BFN2O4 — CID 66832894

IUPAC2-amino-6-borono-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H28BFN2O4/c20-16-5-3-14(4-6-16)13-22-11-7-15(8-12-22)18(21,17(23)24)9-1-2-10-19(25)26/h3-6,15,25-26H,1-2,7-13,21H2,(H,23,24)
InChIKeyYEGHWNBCJJQIDV-UHFFFAOYSA-N
MW366.24 g/mol
LogP1.46
Rot. Bonds9

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

2-amino-6-borono-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]hexanoic acid (PubChem CID 66832894) has the molecular formula C18H28BFN2O4 and a molecular weight of 366.24 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]hexanoic acid
PubChem CID66832894
Molecular FormulaC18H28BFN2O4
Molecular Weight366.24 g/mol
Exact Mass366.21
IUPAC Name2-amino-6-borono-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H28BFN2O4/c20-16-5-3-14(4-6-16)13-22-11-7-15(8-12-22)18(21,17(23)24)9-1-2-10-19(25)26/h3-6,15,25-26H,1-2,7-13,21H2,(H,23,24)
InChIKeyYEGHWNBCJJQIDV-UHFFFAOYSA-N
XLogP1.46
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 51.46
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-[(4-fluorophenyl)methyl]piperidin-4-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]hexanoic acid (CID 66832894) is 2-amino-6-borono-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-amino-6-borono-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]hexanoic acid?
The InChIKey is YEGHWNBCJJQIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BFN2O4/c20-16-5-3-14(4-6-16)13-22-11-7-15(8-12-22)18(21,17(23)24)9-1-2-10-19(25)26/h3-6,15,25-26H,1-2,7-13,21H2,(H,23,24).
What are the key properties of 2-amino-6-borono-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]hexanoic acid?
2-amino-6-borono-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]hexanoic acid has a molecular weight of 366.24 g/mol, XLogP of 1.46, 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-[(4-fluorophenyl)methyl]piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 66832894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).