propyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate

C13H13NO6 — CID 10826505

IUPACpropyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
SMILESCCCOC(=O)C1=C[C@@H]2C(=O)O[C@H]1[C@@H]1C(=O)NC(=O)[C@@H]12
InChIInChI=1S/C13H13NO6/c1-2-3-19-12(17)6-4-5-7-8(9(6)20-13(5)18)11(16)14-10(7)15/h4-5,7-9H,2-3H2,1H3,(H,14,15,16)/t5-,7+,8+,9+/m0/s1
InChIKeyXUZRHNDUZNNVKJ-KDBVAPGDSA-N
MW279.25 g/mol
LogP-0.69
Rot. Bonds3

About propyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate

propyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate (PubChem CID 10826505) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is propyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate.

Molecular Properties

Compound Namepropyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
PubChem CID10826505
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Namepropyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
SMILESCCCOC(=O)C1=C[C@@H]2C(=O)O[C@H]1[C@@H]1C(=O)NC(=O)[C@@H]12
InChIInChI=1S/C13H13NO6/c1-2-3-19-12(17)6-4-5-7-8(9(6)20-13(5)18)11(16)14-10(7)15/h4-5,7-9H,2-3H2,1H3,(H,14,15,16)/t5-,7+,8+,9+/m0/s1
InChIKeyXUZRHNDUZNNVKJ-KDBVAPGDSA-N
XLogP-0.69
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-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 propyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
The IUPAC name of propyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate (CID 10826505) is propyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate.
What is the SMILES notation for propyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
The canonical SMILES for propyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate is CCCOC(=O)C1=C[C@@H]2C(=O)O[C@H]1[C@@H]1C(=O)NC(=O)[C@@H]12.
What is the InChIKey of propyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
The InChIKey is XUZRHNDUZNNVKJ-KDBVAPGDSA-N. The full InChI is InChI=1S/C13H13NO6/c1-2-3-19-12(17)6-4-5-7-8(9(6)20-13(5)18)11(16)14-10(7)15/h4-5,7-9H,2-3H2,1H3,(H,14,15,16)/t5-,7+,8+,9+/m0/s1.
What are the key properties of propyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
propyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate has a molecular weight of 279.25 g/mol, XLogP of -0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1S,2S,6R,7S)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate is sourced from PubChem (CID 10826505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).