(3-azido-2,2-dimethylpropyl) dibenzyl phosphate

C19H24N3O4P — CID 138969529

IUPAC(3-azido-2,2-dimethylpropyl) dibenzyl phosphate
SMILESCC(C)(CN=[N+]=[N-])COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H24N3O4P/c1-19(2,15-21-22-20)16-26-27(23,24-13-17-9-5-3-6-10-17)25-14-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3
InChIKeyPXPILBYGYMUUBT-UHFFFAOYSA-N
MW389.39 g/mol
LogP5.88
Rot. Bonds11

About (3-azido-2,2-dimethylpropyl) dibenzyl phosphate

(3-azido-2,2-dimethylpropyl) dibenzyl phosphate (PubChem CID 138969529) has the molecular formula C19H24N3O4P and a molecular weight of 389.39 g/mol. Its IUPAC name is (3-azido-2,2-dimethylpropyl) dibenzyl phosphate.

Molecular Properties

Compound Name(3-azido-2,2-dimethylpropyl) dibenzyl phosphate
PubChem CID138969529
Molecular FormulaC19H24N3O4P
Molecular Weight389.39 g/mol
Exact Mass389.15
IUPAC Name(3-azido-2,2-dimethylpropyl) dibenzyl phosphate
SMILESCC(C)(CN=[N+]=[N-])COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H24N3O4P/c1-19(2,15-21-22-20)16-26-27(23,24-13-17-9-5-3-6-10-17)25-14-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3
InChIKeyPXPILBYGYMUUBT-UHFFFAOYSA-N
XLogP5.88
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.39
LogP ≤ 55.88
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

Tribenzyl phosphate
CID 74359
Bis(benzyloxy)(diisopropylamino)phosphine
CID 196621
Dibenzyl diethylphosphoramidite
CID 5066231
Phosphonic acid, methyl-, bis(phenylmethyl) ester
CID 10978723
Dibenzyl N,N-dimethylphosphoramidite
CID 736298
Ammonium dibenzyl phosphate
CID 18763575
Benzhydryl diethyl phosphate
CID 10448677
Dibenzyl isobutylphosphate
CID 14826850
[Ethoxy(1-phenylethenoxy)phosphoryl]methylbenzene
CID 11324093
1-[Ethoxy(phenyl)phosphoryl]oxyethenylbenzene
CID 12036052
Phosphoric acid, bis(phenylmethyl) ester
CID 4193600
dibenzyl N,N-diisopropylphosphoramidate
CID 11057523

Frequently Asked Questions

What is the IUPAC name of (3-azido-2,2-dimethylpropyl) dibenzyl phosphate?
The IUPAC name of (3-azido-2,2-dimethylpropyl) dibenzyl phosphate (CID 138969529) is (3-azido-2,2-dimethylpropyl) dibenzyl phosphate.
What is the SMILES notation for (3-azido-2,2-dimethylpropyl) dibenzyl phosphate?
The canonical SMILES for (3-azido-2,2-dimethylpropyl) dibenzyl phosphate is CC(C)(CN=[N+]=[N-])COP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (3-azido-2,2-dimethylpropyl) dibenzyl phosphate?
The InChIKey is PXPILBYGYMUUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N3O4P/c1-19(2,15-21-22-20)16-26-27(23,24-13-17-9-5-3-6-10-17)25-14-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3.
What are the key properties of (3-azido-2,2-dimethylpropyl) dibenzyl phosphate?
(3-azido-2,2-dimethylpropyl) dibenzyl phosphate has a molecular weight of 389.39 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-azido-2,2-dimethylpropyl) dibenzyl phosphate is sourced from PubChem (CID 138969529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).