(2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid

C13H27BN2O4 — CID 66833213

IUPAC(2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid
SMILESN[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O
InChIInChI=1S/C13H27BN2O4/c15-13(12(17)18,6-2-3-8-14(19)20)7-11-16-9-4-1-5-10-16/h19-20H,1-11,15H2,(H,17,18)/t13-/m1/s1
InChIKeyCHPILBYRQPOXMV-CYBMUJFWSA-N
MW286.18 g/mol
LogP0.29
Rot. Bonds9

About (2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid

(2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid (PubChem CID 66833213) has the molecular formula C13H27BN2O4 and a molecular weight of 286.18 g/mol. Its IUPAC name is (2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid
PubChem CID66833213
Molecular FormulaC13H27BN2O4
Molecular Weight286.18 g/mol
Exact Mass286.21
IUPAC Name(2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid
SMILESN[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O
InChIInChI=1S/C13H27BN2O4/c15-13(12(17)18,6-2-3-8-14(19)20)7-11-16-9-4-1-5-10-16/h19-20H,1-11,15H2,(H,17,18)/t13-/m1/s1
InChIKeyCHPILBYRQPOXMV-CYBMUJFWSA-N
XLogP0.29
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 50.29
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 (2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid?
The IUPAC name of (2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid (CID 66833213) is (2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid.
What is the SMILES notation for (2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid?
The canonical SMILES for (2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid is N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O.
What is the InChIKey of (2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid?
The InChIKey is CHPILBYRQPOXMV-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H27BN2O4/c15-13(12(17)18,6-2-3-8-14(19)20)7-11-16-9-4-1-5-10-16/h19-20H,1-11,15H2,(H,17,18)/t13-/m1/s1.
What are the key properties of (2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid?
(2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid has a molecular weight of 286.18 g/mol, XLogP of 0.29, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid is sourced from PubChem (CID 66833213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).