[(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate

C20H24N3O4P — CID 138969530

IUPAC[(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate
SMILES[N-]=[N+]=N[C@@H]1CCCC[C@@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H24N3O4P/c21-23-22-19-13-7-8-14-20(19)27-28(24,25-15-17-9-3-1-4-10-17)26-16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20+/m1/s1
InChIKeyIYPZQUDEEGDTAY-UXHICEINSA-N
MW401.40 g/mol
LogP6.17
Rot. Bonds9

About [(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate

[(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate (PubChem CID 138969530) has the molecular formula C20H24N3O4P and a molecular weight of 401.40 g/mol. Its IUPAC name is [(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate.

Molecular Properties

Compound Name[(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate
PubChem CID138969530
Molecular FormulaC20H24N3O4P
Molecular Weight401.40 g/mol
Exact Mass401.15
IUPAC Name[(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate
SMILES[N-]=[N+]=N[C@@H]1CCCC[C@@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H24N3O4P/c21-23-22-19-13-7-8-14-20(19)27-28(24,25-15-17-9-3-1-4-10-17)26-16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20+/m1/s1
InChIKeyIYPZQUDEEGDTAY-UXHICEINSA-N
XLogP6.17
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.40
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-bis(phenylmethoxy)phosphorylcyclohexanamine
CID 345019
Cyclohexylammonium benzyl phosphate
CID 68122551
N-bis(phenylmethoxy)phosphoryl-N-ethylcyclohexanamine
CID 134907504
(2-Azido-1-phenylethyl) dibenzyl phosphate
CID 138968880
(2-Azido-2-phenylethyl) dibenzyl phosphate
CID 138968881
[2-(Azidomethyl)phenyl]methyl dibenzyl phosphate
CID 138969268
(3-Azido-2,2-dimethylpropyl) dibenzyl phosphate
CID 138969529
[(1R,2R)-2-azidocyclohexyl] dibenzyl phosphate
CID 138969531
Benzyl dihydrogen phosphate;bis(cyclohexanamine)
CID 12485761
Bis(2-amino-1-phenylethoxy)-oxophosphanium
CID 57183695
[(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate
CID 126712964
Bis(phenylmethoxy)phosphinic acid; cyclohexanamine
CID 232391

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate?
The IUPAC name of [(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate (CID 138969530) is [(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate.
What is the SMILES notation for [(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate?
The canonical SMILES for [(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate is [N-]=[N+]=N[C@@H]1CCCC[C@@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate?
The InChIKey is IYPZQUDEEGDTAY-UXHICEINSA-N. The full InChI is InChI=1S/C20H24N3O4P/c21-23-22-19-13-7-8-14-20(19)27-28(24,25-15-17-9-3-1-4-10-17)26-16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20+/m1/s1.
What are the key properties of [(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate?
[(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate has a molecular weight of 401.40 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-azidocyclohexyl] dibenzyl phosphate is sourced from PubChem (CID 138969530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).