2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid

C13H25BN2O4 — CID 71554539

IUPAC2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2
InChIInChI=1S/C13H25BN2O4/c15-13(12(17)18,5-1-2-6-14(19)20)9-7-10-3-4-11(8-9)16-10/h9-11,16,19-20H,1-8,15H2,(H,17,18)
InChIKeyVLHDRLRRYMNFDE-UHFFFAOYSA-N
MW284.17 g/mol
LogP-0.06
Rot. Bonds7

About 2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid

2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid (PubChem CID 71554539) has the molecular formula C13H25BN2O4 and a molecular weight of 284.17 g/mol. Its IUPAC name is 2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid.

Molecular Properties

Compound Name2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid
PubChem CID71554539
Molecular FormulaC13H25BN2O4
Molecular Weight284.17 g/mol
Exact Mass284.19
IUPAC Name2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2
InChIInChI=1S/C13H25BN2O4/c15-13(12(17)18,5-1-2-6-14(19)20)9-7-10-3-4-11(8-9)16-10/h9-11,16,19-20H,1-8,15H2,(H,17,18)
InChIKeyVLHDRLRRYMNFDE-UHFFFAOYSA-N
XLogP-0.06
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid?
The IUPAC name of 2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid (CID 71554539) is 2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid.
What is the SMILES notation for 2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid?
The canonical SMILES for 2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2.
What is the InChIKey of 2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid?
The InChIKey is VLHDRLRRYMNFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BN2O4/c15-13(12(17)18,5-1-2-6-14(19)20)9-7-10-3-4-11(8-9)16-10/h9-11,16,19-20H,1-8,15H2,(H,17,18).
What are the key properties of 2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid?
2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid has a molecular weight of 284.17 g/mol, XLogP of -0.06, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid is sourced from PubChem (CID 71554539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).