2-amino-6-borono-2-[3-[2-(4-fluorophenyl)piperidin-1-yl]propyl]hexanoic acid

C20H32BFN2O4 — CID 57414608

IUPAC2-amino-6-borono-2-[3-[2-(4-fluorophenyl)piperidin-1-yl]propyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCN1CCCCC1c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C20H32BFN2O4/c22-17-9-7-16(8-10-17)18-6-1-4-14-24(18)15-5-12-20(23,19(25)26)11-2-3-13-21(27)28/h7-10,18,27-28H,1-6,11-15,23H2,(H,25,26)
InChIKeyJWAYXHCIVOIDNI-UHFFFAOYSA-N
MW394.30 g/mol
LogP2.56
Rot. Bonds11

About 2-amino-6-borono-2-[3-[2-(4-fluorophenyl)piperidin-1-yl]propyl]hexanoic acid

2-amino-6-borono-2-[3-[2-(4-fluorophenyl)piperidin-1-yl]propyl]hexanoic acid (PubChem CID 57414608) has the molecular formula C20H32BFN2O4 and a molecular weight of 394.30 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[2-(4-fluorophenyl)piperidin-1-yl]propyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[2-(4-fluorophenyl)piperidin-1-yl]propyl]hexanoic acid
PubChem CID57414608
Molecular FormulaC20H32BFN2O4
Molecular Weight394.30 g/mol
Exact Mass394.24
IUPAC Name2-amino-6-borono-2-[3-[2-(4-fluorophenyl)piperidin-1-yl]propyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCN1CCCCC1c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C20H32BFN2O4/c22-17-9-7-16(8-10-17)18-6-1-4-14-24(18)15-5-12-20(23,19(25)26)11-2-3-13-21(27)28/h7-10,18,27-28H,1-6,11-15,23H2,(H,25,26)
InChIKeyJWAYXHCIVOIDNI-UHFFFAOYSA-N
XLogP2.56
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 52.56
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-[3-[2-(4-fluorophenyl)piperidin-1-yl]propyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[2-(4-fluorophenyl)piperidin-1-yl]propyl]hexanoic acid (CID 57414608) is 2-amino-6-borono-2-[3-[2-(4-fluorophenyl)piperidin-1-yl]propyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[2-(4-fluorophenyl)piperidin-1-yl]propyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[2-(4-fluorophenyl)piperidin-1-yl]propyl]hexanoic acid is NC(CCCCB(O)O)(CCCN1CCCCC1c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[3-[2-(4-fluorophenyl)piperidin-1-yl]propyl]hexanoic acid?
The InChIKey is JWAYXHCIVOIDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BFN2O4/c22-17-9-7-16(8-10-17)18-6-1-4-14-24(18)15-5-12-20(23,19(25)26)11-2-3-13-21(27)28/h7-10,18,27-28H,1-6,11-15,23H2,(H,25,26).
What are the key properties of 2-amino-6-borono-2-[3-[2-(4-fluorophenyl)piperidin-1-yl]propyl]hexanoic acid?
2-amino-6-borono-2-[3-[2-(4-fluorophenyl)piperidin-1-yl]propyl]hexanoic acid has a molecular weight of 394.30 g/mol, XLogP of 2.56, 11 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-[3-[2-(4-fluorophenyl)piperidin-1-yl]propyl]hexanoic acid is sourced from PubChem (CID 57414608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).