(4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate

C13H17N3O3 — CID 70973404

IUPAC(4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate
SMILESCC(C)(CCO)OC(=O)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C13H17N3O3/c1-13(2,7-8-17)19-12(18)11-5-3-10(4-6-11)9-15-16-14/h3-6,17H,7-9H2,1-2H3
InChIKeyRFTMFBKSXIAZEA-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.81
Rot. Bonds6

About (4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate

(4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate (PubChem CID 70973404) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate.

Molecular Properties

Compound Name(4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate
PubChem CID70973404
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate
SMILESCC(C)(CCO)OC(=O)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C13H17N3O3/c1-13(2,7-8-17)19-12(18)11-5-3-10(4-6-11)9-15-16-14/h3-6,17H,7-9H2,1-2H3
InChIKeyRFTMFBKSXIAZEA-UHFFFAOYSA-N
XLogP2.81
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate?
The IUPAC name of (4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate (CID 70973404) is (4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate.
What is the SMILES notation for (4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate?
The canonical SMILES for (4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate is CC(C)(CCO)OC(=O)c1ccc(CN=[N+]=[N-])cc1.
What is the InChIKey of (4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate?
The InChIKey is RFTMFBKSXIAZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-13(2,7-8-17)19-12(18)11-5-3-10(4-6-11)9-15-16-14/h3-6,17H,7-9H2,1-2H3.
What are the key properties of (4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate?
(4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate has a molecular weight of 263.30 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate is sourced from PubChem (CID 70973404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).