methyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate

C13H16N2O3 — CID 115128289

IUPACmethyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate
SMILESCOC(=O)C(C)(C)Nc1ccc2oc(C)nc2c1
InChIInChI=1S/C13H16N2O3/c1-8-14-10-7-9(5-6-11(10)18-8)15-13(2,3)12(16)17-4/h5-7,15H,1-4H3
InChIKeyHFSKROJKEXEQHD-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.50
Rot. Bonds3

About methyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate

methyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate (PubChem CID 115128289) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate
PubChem CID115128289
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate
SMILESCOC(=O)C(C)(C)Nc1ccc2oc(C)nc2c1
InChIInChI=1S/C13H16N2O3/c1-8-14-10-7-9(5-6-11(10)18-8)15-13(2,3)12(16)17-4/h5-7,15H,1-4H3
InChIKeyHFSKROJKEXEQHD-UHFFFAOYSA-N
XLogP2.50
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(2-methyl-1,3-benzoxazol-5-yl)carbamate
CID 65142575
N-(2-methyl-1,3-benzoxazol-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604979
methyl 2-[(1,2-dimethylbenzimidazol-5-yl)amino]-2-methylpropanoate
CID 115128288
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115219748
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115218475
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 61273973
1-(3,4-dimethylphenyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 126141306
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61274155
2-bromo-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 107903105
(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
CID 61274361
(2R)-N-(4-methoxyphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25349306

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate (CID 115128289) is methyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate is COC(=O)C(C)(C)Nc1ccc2oc(C)nc2c1.
What is the InChIKey of methyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate?
The InChIKey is HFSKROJKEXEQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-14-10-7-9(5-6-11(10)18-8)15-13(2,3)12(16)17-4/h5-7,15H,1-4H3.
What are the key properties of methyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate?
methyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate has a molecular weight of 248.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate is sourced from PubChem (CID 115128289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).