methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate

C12H13NO4 — CID 167310876

IUPACmethyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)n(C(C)C)c2c1
InChIInChI=1S/C12H13NO4/c1-7(2)13-9-6-8(11(14)16-3)4-5-10(9)17-12(13)15/h4-7H,1-3H3
InChIKeyNJMUTVXORYLJRV-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.96
Rot. Bonds2

About methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate

methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate (PubChem CID 167310876) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate
PubChem CID167310876
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)n(C(C)C)c2c1
InChIInChI=1S/C12H13NO4/c1-7(2)13-9-6-8(11(14)16-3)4-5-10(9)17-12(13)15/h4-7H,1-3H3
InChIKeyNJMUTVXORYLJRV-UHFFFAOYSA-N
XLogP1.96
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate (CID 167310876) is methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(=O)n(C(C)C)c2c1.
What is the InChIKey of methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate?
The InChIKey is NJMUTVXORYLJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7(2)13-9-6-8(11(14)16-3)4-5-10(9)17-12(13)15/h4-7H,1-3H3.
What are the key properties of methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate?
methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 167310876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).