methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate

C13H16N2O3 — CID 71657876

IUPACmethyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(NC(C)(C)C)nc2c1
InChIInChI=1S/C13H16N2O3/c1-13(2,3)15-12-14-9-7-8(11(16)17-4)5-6-10(9)18-12/h5-7H,1-4H3,(H,14,15)
InChIKeyLPBZOAYVGCSXGM-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.82
Rot. Bonds2

About methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate

methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate (PubChem CID 71657876) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate
PubChem CID71657876
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(NC(C)(C)C)nc2c1
InChIInChI=1S/C13H16N2O3/c1-13(2,3)15-12-14-9-7-8(11(16)17-4)5-6-10(9)18-12/h5-7H,1-4H3,(H,14,15)
InChIKeyLPBZOAYVGCSXGM-UHFFFAOYSA-N
XLogP2.82
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate
CID 71658404
methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate
CID 59027145
methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
2-(methylamino)-1,3-benzoxazole-5-carboxylic acid
CID 83829974
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
methyl 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-benzoxazole-5-carboxylate
CID 129243235
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate
CID 129309307
2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid
CID 83842670

Frequently Asked Questions

What is the IUPAC name of methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate (CID 71657876) is methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(NC(C)(C)C)nc2c1.
What is the InChIKey of methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate?
The InChIKey is LPBZOAYVGCSXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(2,3)15-12-14-9-7-8(11(16)17-4)5-6-10(9)18-12/h5-7H,1-4H3,(H,14,15).
What are the key properties of methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate?
methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 71657876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).