methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate

C12H12N2O4 — CID 115142491

IUPACmethyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)Cc1ccc2ncoc2c1
InChIInChI=1S/C12H12N2O4/c1-14(11(15)12(16)17-2)6-8-3-4-9-10(5-8)18-7-13-9/h3-5,7H,6H2,1-2H3
InChIKeyGIBSQBWPMHLJER-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.96
Rot. Bonds2

About methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate

methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate (PubChem CID 115142491) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate
PubChem CID115142491
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)Cc1ccc2ncoc2c1
InChIInChI=1S/C12H12N2O4/c1-14(11(15)12(16)17-2)6-8-3-4-9-10(5-8)18-7-13-9/h3-5,7H,6H2,1-2H3
InChIKeyGIBSQBWPMHLJER-UHFFFAOYSA-N
XLogP0.96
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzoxazol-6-ylmethyl)-1,3-dimethylurea
CID 115169274
N-(1,3-benzoxazol-6-ylmethyl)-N-methyl-3-(methylamino)propanamide
CID 115153296
methyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate
CID 115142497
3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N,2,2-trimethylpropanamide
CID 115154699
3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide
CID 115154285
2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid
CID 117042722
5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one
CID 115236616
N-[2-(1,3-benzoxazol-6-yl)ethyl]-N-methyl-2-(methylamino)acetamide
CID 115152114
N-[2-(1,3-benzoxazol-6-yl)ethyl]-1-cyano-N-methylformamide
CID 115172688
methyl 2-[1,3-benzoxazol-6-yl(methyl)amino]acetate
CID 115232814
3-(1,3-benzoxazol-6-yl)-N-methylpropanehydrazide
CID 116845001
2-(1,3-benzoxazol-6-yl)-N-[4-(dimethylamino)phenyl]acetamide
CID 110771869

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate?
The IUPAC name of methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate (CID 115142491) is methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate is COC(=O)C(=O)N(C)Cc1ccc2ncoc2c1.
What is the InChIKey of methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate?
The InChIKey is GIBSQBWPMHLJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-14(11(15)12(16)17-2)6-8-3-4-9-10(5-8)18-7-13-9/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate?
methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate has a molecular weight of 248.24 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate is sourced from PubChem (CID 115142491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).