methyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate

C12H14N2O3 — CID 156541091

IUPACmethyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc2nc(N)oc2c1
InChIInChI=1S/C12H14N2O3/c1-12(2,10(15)16-3)7-4-5-8-9(6-7)17-11(13)14-8/h4-6H,1-3H3,(H2,13,14)
InChIKeySDCFBMBCPQFGBO-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.86
Rot. Bonds2

About methyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate

methyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate (PubChem CID 156541091) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate
PubChem CID156541091
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc2nc(N)oc2c1
InChIInChI=1S/C12H14N2O3/c1-12(2,10(15)16-3)7-4-5-8-9(6-7)17-11(13)14-8/h4-6H,1-3H3,(H2,13,14)
InChIKeySDCFBMBCPQFGBO-UHFFFAOYSA-N
XLogP1.86
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate?
The IUPAC name of methyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate (CID 156541091) is methyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate is COC(=O)C(C)(C)c1ccc2nc(N)oc2c1.
What is the InChIKey of methyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate?
The InChIKey is SDCFBMBCPQFGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-12(2,10(15)16-3)7-4-5-8-9(6-7)17-11(13)14-8/h4-6H,1-3H3,(H2,13,14).
What are the key properties of methyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate?
methyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate has a molecular weight of 234.25 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-1,3-benzoxazol-6-yl)-2-methylpropanoate is sourced from PubChem (CID 156541091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).