2-amino-2-(4-boronobutyl)-6-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid

C22H35BF2N2O4 — CID 57413808

IUPAC2-amino-2-(4-boronobutyl)-6-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCCN1CCC(Cc2ccc(F)c(F)c2)CC1)C(=O)O
InChIInChI=1S/C22H35BF2N2O4/c24-19-6-5-18(16-20(19)25)15-17-7-13-27(14-8-17)12-4-2-10-22(26,21(28)29)9-1-3-11-23(30)31/h5-6,16-17,30-31H,1-4,7-15,26H2,(H,28,29)
InChIKeyXKKSNZAYJGFESW-UHFFFAOYSA-N
MW440.34 g/mol
LogP2.81
Rot. Bonds13

About 2-amino-2-(4-boronobutyl)-6-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid

2-amino-2-(4-boronobutyl)-6-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid (PubChem CID 57413808) has the molecular formula C22H35BF2N2O4 and a molecular weight of 440.34 g/mol. Its IUPAC name is 2-amino-2-(4-boronobutyl)-6-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-2-(4-boronobutyl)-6-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid
PubChem CID57413808
Molecular FormulaC22H35BF2N2O4
Molecular Weight440.34 g/mol
Exact Mass440.27
IUPAC Name2-amino-2-(4-boronobutyl)-6-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCCN1CCC(Cc2ccc(F)c(F)c2)CC1)C(=O)O
InChIInChI=1S/C22H35BF2N2O4/c24-19-6-5-18(16-20(19)25)15-17-7-13-27(14-8-17)12-4-2-10-22(26,21(28)29)9-1-3-11-23(30)31/h5-6,16-17,30-31H,1-4,7-15,26H2,(H,28,29)
InChIKeyXKKSNZAYJGFESW-UHFFFAOYSA-N
XLogP2.81
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 52.81
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-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid?
The IUPAC name of 2-amino-2-(4-boronobutyl)-6-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid (CID 57413808) is 2-amino-2-(4-boronobutyl)-6-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid.
What is the SMILES notation for 2-amino-2-(4-boronobutyl)-6-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid?
The canonical SMILES for 2-amino-2-(4-boronobutyl)-6-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid is NC(CCCCB(O)O)(CCCCN1CCC(Cc2ccc(F)c(F)c2)CC1)C(=O)O.
What is the InChIKey of 2-amino-2-(4-boronobutyl)-6-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid?
The InChIKey is XKKSNZAYJGFESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BF2N2O4/c24-19-6-5-18(16-20(19)25)15-17-7-13-27(14-8-17)12-4-2-10-22(26,21(28)29)9-1-3-11-23(30)31/h5-6,16-17,30-31H,1-4,7-15,26H2,(H,28,29).
What are the key properties of 2-amino-2-(4-boronobutyl)-6-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid?
2-amino-2-(4-boronobutyl)-6-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid has a molecular weight of 440.34 g/mol, XLogP of 2.81, 13 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-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid is sourced from PubChem (CID 57413808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).