tert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate

C15H21NO5 — CID 14257279

IUPACtert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(CON)cc2c1OC(C)(C)O2
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(17)10-6-9(8-18-16)7-11-12(10)20-15(4,5)19-11/h6-7H,8,16H2,1-5H3
InChIKeyDDQDHMKUWXPAMK-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.54
Rot. Bonds3

About tert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate

tert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate (PubChem CID 14257279) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate
PubChem CID14257279
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Nametert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(CON)cc2c1OC(C)(C)O2
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(17)10-6-9(8-18-16)7-11-12(10)20-15(4,5)19-11/h6-7H,8,16H2,1-5H3
InChIKeyDDQDHMKUWXPAMK-UHFFFAOYSA-N
XLogP2.54
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate 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 tert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate?
The IUPAC name of tert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate (CID 14257279) is tert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for tert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate is CC(C)(C)OC(=O)c1cc(CON)cc2c1OC(C)(C)O2.
What is the InChIKey of tert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate?
The InChIKey is DDQDHMKUWXPAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-14(2,3)21-13(17)10-6-9(8-18-16)7-11-12(10)20-15(4,5)19-11/h6-7H,8,16H2,1-5H3.
What are the key properties of tert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate?
tert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 14257279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).