2-amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid

C18H29BN2O4 — CID 66833351

IUPAC2-amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H29BN2O4/c20-18(17(22)23,10-4-5-11-19(24)25)16-8-12-21(13-9-16)14-15-6-2-1-3-7-15/h1-3,6-7,16,24-25H,4-5,8-14,20H2,(H,22,23)
InChIKeyBAKHNESOOOCXTE-UHFFFAOYSA-N
MW348.25 g/mol
LogP1.32
Rot. Bonds9

About 2-amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid

2-amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid (PubChem CID 66833351) has the molecular formula C18H29BN2O4 and a molecular weight of 348.25 g/mol. Its IUPAC name is 2-amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid.

Molecular Properties

Compound Name2-amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid
PubChem CID66833351
Molecular FormulaC18H29BN2O4
Molecular Weight348.25 g/mol
Exact Mass348.22
IUPAC Name2-amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H29BN2O4/c20-18(17(22)23,10-4-5-11-19(24)25)16-8-12-21(13-9-16)14-15-6-2-1-3-7-15/h1-3,6-7,16,24-25H,4-5,8-14,20H2,(H,22,23)
InChIKeyBAKHNESOOOCXTE-UHFFFAOYSA-N
XLogP1.32
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 51.32
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-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid?
The IUPAC name of 2-amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid (CID 66833351) is 2-amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid.
What is the SMILES notation for 2-amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid?
The canonical SMILES for 2-amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid?
The InChIKey is BAKHNESOOOCXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O4/c20-18(17(22)23,10-4-5-11-19(24)25)16-8-12-21(13-9-16)14-15-6-2-1-3-7-15/h1-3,6-7,16,24-25H,4-5,8-14,20H2,(H,22,23).
What are the key properties of 2-amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid?
2-amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid has a molecular weight of 348.25 g/mol, XLogP of 1.32, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid is sourced from PubChem (CID 66833351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).