tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate

C13H15NO5 — CID 102142630

IUPACtert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate
SMILESCOc1ccc2c(c1)c(=O)on2C(=O)OC(C)(C)C
InChIInChI=1S/C13H15NO5/c1-13(2,3)18-12(16)14-10-6-5-8(17-4)7-9(10)11(15)19-14/h5-7H,1-4H3
InChIKeySKZPLOMCAVZPDY-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.39
Rot. Bonds1

About tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate

tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate (PubChem CID 102142630) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate
PubChem CID102142630
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Nametert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate
SMILESCOc1ccc2c(c1)c(=O)on2C(=O)OC(C)(C)C
InChIInChI=1S/C13H15NO5/c1-13(2,3)18-12(16)14-10-6-5-8(17-4)7-9(10)11(15)19-14/h5-7H,1-4H3
InChIKeySKZPLOMCAVZPDY-UHFFFAOYSA-N
XLogP2.39
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate (CID 102142630) is tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate is COc1ccc2c(c1)c(=O)on2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate?
The InChIKey is SKZPLOMCAVZPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-13(2,3)18-12(16)14-10-6-5-8(17-4)7-9(10)11(15)19-14/h5-7H,1-4H3.
What are the key properties of tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate?
tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate has a molecular weight of 265.26 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate is sourced from PubChem (CID 102142630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).