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

C21H34BFN2O4 — CID 57413945

IUPAC2-amino-2-(4-boronobutyl)-6-[2-(4-fluorophenyl)piperidin-1-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCCN1CCCCC1c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C21H34BFN2O4/c23-18-10-8-17(9-11-18)19-7-1-5-15-25(19)16-6-3-13-21(24,20(26)27)12-2-4-14-22(28)29/h8-11,19,28-29H,1-7,12-16,24H2,(H,26,27)
InChIKeyKDWYCCPYIHPYCH-UHFFFAOYSA-N
MW408.32 g/mol
LogP2.95
Rot. Bonds12

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

2-amino-2-(4-boronobutyl)-6-[2-(4-fluorophenyl)piperidin-1-yl]hexanoic acid (PubChem CID 57413945) has the molecular formula C21H34BFN2O4 and a molecular weight of 408.32 g/mol. Its IUPAC name is 2-amino-2-(4-boronobutyl)-6-[2-(4-fluorophenyl)piperidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-2-(4-boronobutyl)-6-[2-(4-fluorophenyl)piperidin-1-yl]hexanoic acid
PubChem CID57413945
Molecular FormulaC21H34BFN2O4
Molecular Weight408.32 g/mol
Exact Mass408.26
IUPAC Name2-amino-2-(4-boronobutyl)-6-[2-(4-fluorophenyl)piperidin-1-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCCN1CCCCC1c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C21H34BFN2O4/c23-18-10-8-17(9-11-18)19-7-1-5-15-25(19)16-6-3-13-21(24,20(26)27)12-2-4-14-22(28)29/h8-11,19,28-29H,1-7,12-16,24H2,(H,26,27)
InChIKeyKDWYCCPYIHPYCH-UHFFFAOYSA-N
XLogP2.95
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 52.95
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-2-(4-boronobutyl)-6-[2-(4-fluorophenyl)piperidin-1-yl]hexanoic acid?
The IUPAC name of 2-amino-2-(4-boronobutyl)-6-[2-(4-fluorophenyl)piperidin-1-yl]hexanoic acid (CID 57413945) is 2-amino-2-(4-boronobutyl)-6-[2-(4-fluorophenyl)piperidin-1-yl]hexanoic acid.
What is the SMILES notation for 2-amino-2-(4-boronobutyl)-6-[2-(4-fluorophenyl)piperidin-1-yl]hexanoic acid?
The canonical SMILES for 2-amino-2-(4-boronobutyl)-6-[2-(4-fluorophenyl)piperidin-1-yl]hexanoic acid is NC(CCCCB(O)O)(CCCCN1CCCCC1c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-amino-2-(4-boronobutyl)-6-[2-(4-fluorophenyl)piperidin-1-yl]hexanoic acid?
The InChIKey is KDWYCCPYIHPYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BFN2O4/c23-18-10-8-17(9-11-18)19-7-1-5-15-25(19)16-6-3-13-21(24,20(26)27)12-2-4-14-22(28)29/h8-11,19,28-29H,1-7,12-16,24H2,(H,26,27).
What are the key properties of 2-amino-2-(4-boronobutyl)-6-[2-(4-fluorophenyl)piperidin-1-yl]hexanoic acid?
2-amino-2-(4-boronobutyl)-6-[2-(4-fluorophenyl)piperidin-1-yl]hexanoic acid has a molecular weight of 408.32 g/mol, XLogP of 2.95, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-boronobutyl)-6-[2-(4-fluorophenyl)piperidin-1-yl]hexanoic acid is sourced from PubChem (CID 57413945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).