[(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate

C12H13N3O4 — CID 135064135

IUPAC[(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C12H13N3O4/c1-8(16)18-7-12(19-9(2)17)10-3-5-11(6-4-10)14-15-13/h3-6,12H,7H2,1-2H3/t12-/m1/s1
InChIKeyJSIITHQCJWWWGS-GFCCVEGCSA-N
MW263.25 g/mol
LogP2.80
Rot. Bonds5

About [(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate

[(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate (PubChem CID 135064135) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate
PubChem CID135064135
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name[(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C12H13N3O4/c1-8(16)18-7-12(19-9(2)17)10-3-5-11(6-4-10)14-15-13/h3-6,12H,7H2,1-2H3/t12-/m1/s1
InChIKeyJSIITHQCJWWWGS-GFCCVEGCSA-N
XLogP2.80
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.80
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
CID 135064978
[2-acetyloxy-2-(4-phenylphenyl)ethyl] acetate
CID 135063866
benzyl 2-(4-azidophenyl)-3-methylbutanoate
CID 12798026
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
(2-hydroxy-3-methoxypropyl) 4-azidobenzoate
CID 168800402
3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide
CID 21126296
pentyl 4-azidobenzoate
CID 141242648
N-(4-azidophenyl)acetamide
CID 4315161
acetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate
CID 123486670
decyl 4-azidobenzoate
CID 141242646
[(2R)-2-acetyloxy-2-(2-chlorophenyl)ethyl] acetate
CID 53355739
2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate
CID 171737097

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate (CID 135064135) is [(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)c1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of [(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate?
The InChIKey is JSIITHQCJWWWGS-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-8(16)18-7-12(19-9(2)17)10-3-5-11(6-4-10)14-15-13/h3-6,12H,7H2,1-2H3/t12-/m1/s1.
What are the key properties of [(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate?
[(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate has a molecular weight of 263.25 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate is sourced from PubChem (CID 135064135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).