1,3-benzoxazol-5-yl tert-butyl carbonate

C12H13NO4 — CID 110494363

IUPAC1,3-benzoxazol-5-yl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc2ocnc2c1
InChIInChI=1S/C12H13NO4/c1-12(2,3)17-11(14)16-8-4-5-10-9(6-8)13-7-15-10/h4-7H,1-3H3
InChIKeyVIKVKBOXCXHMRK-UHFFFAOYSA-N
MW235.24 g/mol
LogP3.14
Rot. Bonds1

About 1,3-benzoxazol-5-yl tert-butyl carbonate

1,3-benzoxazol-5-yl tert-butyl carbonate (PubChem CID 110494363) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1,3-benzoxazol-5-yl tert-butyl carbonate.

Molecular Properties

Compound Name1,3-benzoxazol-5-yl tert-butyl carbonate
PubChem CID110494363
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name1,3-benzoxazol-5-yl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc2ocnc2c1
InChIInChI=1S/C12H13NO4/c1-12(2,3)17-11(14)16-8-4-5-10-9(6-8)13-7-15-10/h4-7H,1-3H3
InChIKeyVIKVKBOXCXHMRK-UHFFFAOYSA-N
XLogP3.14
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-5-yl tert-butyl carbonate?
The IUPAC name of 1,3-benzoxazol-5-yl tert-butyl carbonate (CID 110494363) is 1,3-benzoxazol-5-yl tert-butyl carbonate.
What is the SMILES notation for 1,3-benzoxazol-5-yl tert-butyl carbonate?
The canonical SMILES for 1,3-benzoxazol-5-yl tert-butyl carbonate is CC(C)(C)OC(=O)Oc1ccc2ocnc2c1.
What is the InChIKey of 1,3-benzoxazol-5-yl tert-butyl carbonate?
The InChIKey is VIKVKBOXCXHMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12(2,3)17-11(14)16-8-4-5-10-9(6-8)13-7-15-10/h4-7H,1-3H3.
What are the key properties of 1,3-benzoxazol-5-yl tert-butyl carbonate?
1,3-benzoxazol-5-yl tert-butyl carbonate has a molecular weight of 235.24 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-5-yl tert-butyl carbonate is sourced from PubChem (CID 110494363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).