[(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane

C12H24BN3O2 — CID 10879610

IUPAC[(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane
SMILESCCOB(OCC)[C@H]1CCCC[C@@H]1CCN=[N+]=[N-]
InChIInChI=1S/C12H24BN3O2/c1-3-17-13(18-4-2)12-8-6-5-7-11(12)9-10-15-16-14/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyTUUUHUOXCJHPIK-NEPJUHHUSA-N
MW253.15 g/mol
LogP3.81
Rot. Bonds8

About [(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane

[(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane (PubChem CID 10879610) has the molecular formula C12H24BN3O2 and a molecular weight of 253.15 g/mol. Its IUPAC name is [(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane.

Molecular Properties

Compound Name[(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane
PubChem CID10879610
Molecular FormulaC12H24BN3O2
Molecular Weight253.15 g/mol
Exact Mass253.20
IUPAC Name[(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane
SMILESCCOB(OCC)[C@H]1CCCC[C@@H]1CCN=[N+]=[N-]
InChIInChI=1S/C12H24BN3O2/c1-3-17-13(18-4-2)12-8-6-5-7-11(12)9-10-15-16-14/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyTUUUHUOXCJHPIK-NEPJUHHUSA-N
XLogP3.81
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane 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 [(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane?
The IUPAC name of [(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane (CID 10879610) is [(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane.
What is the SMILES notation for [(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane?
The canonical SMILES for [(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane is CCOB(OCC)[C@H]1CCCC[C@@H]1CCN=[N+]=[N-].
What is the InChIKey of [(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane?
The InChIKey is TUUUHUOXCJHPIK-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H24BN3O2/c1-3-17-13(18-4-2)12-8-6-5-7-11(12)9-10-15-16-14/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of [(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane?
[(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane has a molecular weight of 253.15 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(2-azidoethyl)cyclohexyl]-diethoxyborane is sourced from PubChem (CID 10879610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).