methyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate

C14H17NO4 — CID 117412370

IUPACmethyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc2oc(C(C)(C)C)nc2c1
InChIInChI=1S/C14H17NO4/c1-14(2,3)13-15-9-7-8(5-6-10(9)19-13)11(16)12(17)18-4/h5-7,11,16H,1-4H3
InChIKeyDMRWHOJYDRKHGE-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.33
Rot. Bonds2

About methyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate

methyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate (PubChem CID 117412370) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate
PubChem CID117412370
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc2oc(C(C)(C)C)nc2c1
InChIInChI=1S/C14H17NO4/c1-14(2,3)13-15-9-7-8(5-6-10(9)19-13)11(16)12(17)18-4/h5-7,11,16H,1-4H3
InChIKeyDMRWHOJYDRKHGE-UHFFFAOYSA-N
XLogP2.33
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate (CID 117412370) is methyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate is COC(=O)C(O)c1ccc2oc(C(C)(C)C)nc2c1.
What is the InChIKey of methyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate?
The InChIKey is DMRWHOJYDRKHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(2,3)13-15-9-7-8(5-6-10(9)19-13)11(16)12(17)18-4/h5-7,11,16H,1-4H3.
What are the key properties of methyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate?
methyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate has a molecular weight of 263.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate is sourced from PubChem (CID 117412370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).