methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate

C13H15NO4 — CID 116927593

IUPACmethyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate
SMILESCOC(=O)C(C)(C)Cc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C13H15NO4/c1-13(2,11(15)17-3)7-8-4-5-10-9(6-8)14-12(16)18-10/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyDIHCJISUWVOSBR-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.86
Rot. Bonds3

About methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate

methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate (PubChem CID 116927593) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate
PubChem CID116927593
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate
SMILESCOC(=O)C(C)(C)Cc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C13H15NO4/c1-13(2,11(15)17-3)7-8-4-5-10-9(6-8)14-12(16)18-10/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyDIHCJISUWVOSBR-UHFFFAOYSA-N
XLogP1.86
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115133414
methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate
CID 116927586
N'-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methoxy]acetohydrazide
CID 116846784
5-[(2-hydroxy-2-methylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 83822765
3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115176424
3-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-propylpropanamide
CID 110390366
5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one
CID 116932358
N-(2,4-dimethylphenyl)-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide
CID 110774016
N-(3-methylphenyl)-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide
CID 110774011
2-ethyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 110786713
ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 143679953
N-[2-(4-methoxyphenoxy)ethyl]-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide
CID 110773997

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate (CID 116927593) is methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate is COC(=O)C(C)(C)Cc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate?
The InChIKey is DIHCJISUWVOSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(2,11(15)17-3)7-8-4-5-10-9(6-8)14-12(16)18-10/h4-6H,7H2,1-3H3,(H,14,16).
What are the key properties of methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate?
methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate has a molecular weight of 249.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate is sourced from PubChem (CID 116927593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).