methyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate

C20H24N2O4 — CID 3239953

IUPACmethyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1noc2c1CC(C(C)(C)C)CC2
InChIInChI=1S/C20H24N2O4/c1-20(2,3)12-9-10-16-14(11-12)17(22-26-16)18(23)21-15-8-6-5-7-13(15)19(24)25-4/h5-8,12H,9-11H2,1-4H3,(H,21,23)
InChIKeyUCKRFFCJBBCELI-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.86
Rot. Bonds3

About methyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate

methyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate (PubChem CID 3239953) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate
PubChem CID3239953
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namemethyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1noc2c1CC(C(C)(C)C)CC2
InChIInChI=1S/C20H24N2O4/c1-20(2,3)12-9-10-16-14(11-12)17(22-26-16)18(23)21-15-8-6-5-7-13(15)19(24)25-4/h5-8,12H,9-11H2,1-4H3,(H,21,23)
InChIKeyUCKRFFCJBBCELI-UHFFFAOYSA-N
XLogP3.86
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate (CID 3239953) is methyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)c1noc2c1CC(C(C)(C)C)CC2.
What is the InChIKey of methyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate?
The InChIKey is UCKRFFCJBBCELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(2,3)12-9-10-16-14(11-12)17(22-26-16)18(23)21-15-8-6-5-7-13(15)19(24)25-4/h5-8,12H,9-11H2,1-4H3,(H,21,23).
What are the key properties of methyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate?
methyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate has a molecular weight of 356.42 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]benzoate is sourced from PubChem (CID 3239953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).