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

C20H31BN2O4 — CID 71554627

IUPAC2-amino-2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H31BN2O4/c22-20(19(24)25,10-4-5-11-21(26)27)16-12-17-8-9-18(13-16)23(17)14-15-6-2-1-3-7-15/h1-3,6-7,16-18,26-27H,4-5,8-14,22H2,(H,24,25)
InChIKeyPAJPDHPEMJKHGD-UHFFFAOYSA-N
MW374.29 g/mol
LogP1.85
Rot. Bonds9

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

2-amino-2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid (PubChem CID 71554627) has the molecular formula C20H31BN2O4 and a molecular weight of 374.29 g/mol. Its IUPAC name is 2-amino-2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid.

Molecular Properties

Compound Name2-amino-2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid
PubChem CID71554627
Molecular FormulaC20H31BN2O4
Molecular Weight374.29 g/mol
Exact Mass374.24
IUPAC Name2-amino-2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H31BN2O4/c22-20(19(24)25,10-4-5-11-21(26)27)16-12-17-8-9-18(13-16)23(17)14-15-6-2-1-3-7-15/h1-3,6-7,16-18,26-27H,4-5,8-14,22H2,(H,24,25)
InChIKeyPAJPDHPEMJKHGD-UHFFFAOYSA-N
XLogP1.85
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 51.85
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'}

Analyze 2-amino-2-(8-benzyl-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-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid?
The IUPAC name of 2-amino-2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid (CID 71554627) is 2-amino-2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid.
What is the SMILES notation for 2-amino-2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid?
The canonical SMILES for 2-amino-2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 2-amino-2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid?
The InChIKey is PAJPDHPEMJKHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN2O4/c22-20(19(24)25,10-4-5-11-21(26)27)16-12-17-8-9-18(13-16)23(17)14-15-6-2-1-3-7-15/h1-3,6-7,16-18,26-27H,4-5,8-14,22H2,(H,24,25).
What are the key properties of 2-amino-2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid?
2-amino-2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid has a molecular weight of 374.29 g/mol, XLogP of 1.85, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid is sourced from PubChem (CID 71554627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).