methyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate

C14H19NO6 — CID 67678918

IUPACmethyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)C(=O)OC1C2NC3C1OC(=O)C3C2C(=O)OC
InChIInChI=1S/C14H19NO6/c1-4-5(2)12(16)20-10-8-6(13(17)19-3)7-9(15-8)11(10)21-14(7)18/h5-11,15H,4H2,1-3H3
InChIKeyQKCXDWLFJZKPQU-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.37
Rot. Bonds4

About methyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate

methyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 67678918) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID67678918
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Namemethyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)C(=O)OC1C2NC3C1OC(=O)C3C2C(=O)OC
InChIInChI=1S/C14H19NO6/c1-4-5(2)12(16)20-10-8-6(13(17)19-3)7-9(15-8)11(10)21-14(7)18/h5-11,15H,4H2,1-3H3
InChIKeyQKCXDWLFJZKPQU-UHFFFAOYSA-N
XLogP-0.37
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-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 methyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 67678918) is methyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)C(=O)OC1C2NC3C1OC(=O)C3C2C(=O)OC.
What is the InChIKey of methyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is QKCXDWLFJZKPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-4-5(2)12(16)20-10-8-6(13(17)19-3)7-9(15-8)11(10)21-14(7)18/h5-11,15H,4H2,1-3H3.
What are the key properties of methyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 297.31 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 67678918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).