methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate

C13H16N2O3 — CID 115232332

IUPACmethyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate
SMILESCOC(=O)CCN(C)c1ccc2nc(C)oc2c1
InChIInChI=1S/C13H16N2O3/c1-9-14-11-5-4-10(8-12(11)18-9)15(2)7-6-13(16)17-3/h4-5,8H,6-7H2,1-3H3
InChIKeyGVSCTNZWQKUTIS-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.14
Rot. Bonds4

About methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate

methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate (PubChem CID 115232332) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate
PubChem CID115232332
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate
SMILESCOC(=O)CCN(C)c1ccc2nc(C)oc2c1
InChIInChI=1S/C13H16N2O3/c1-9-14-11-5-4-10(8-12(11)18-9)15(2)7-6-13(16)17-3/h4-5,8H,6-7H2,1-3H3
InChIKeyGVSCTNZWQKUTIS-UHFFFAOYSA-N
XLogP2.14
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]pentan-2-one
CID 115236387
[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol
CID 115227813
1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115242854
4-hydroxy-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)butanamide
CID 115162920
2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile
CID 115130898
methyl 2-[1,3-benzoxazol-6-yl(methyl)amino]acetate
CID 115232814
methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801388
N-methyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]acetamide
CID 115191188
ethane;7-[2-hydroxyethyl(methyl)amino]-3-methyl-1,4-benzoxazin-2-one
CID 143195102
N,2-dimethyl-N-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-6-amine
CID 115210683
2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol
CID 115223857
3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine
CID 115134610

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate?
The IUPAC name of methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate (CID 115232332) is methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate?
The canonical SMILES for methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate is COC(=O)CCN(C)c1ccc2nc(C)oc2c1.
What is the InChIKey of methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate?
The InChIKey is GVSCTNZWQKUTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-14-11-5-4-10(8-12(11)18-9)15(2)7-6-13(16)17-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate?
methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate has a molecular weight of 248.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate is sourced from PubChem (CID 115232332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).