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

C20H19NO6 — CID 163124988

IUPACethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate
SMILESCCOC(=O)C1=C(C)[C@H]2OC(=O)[C@H]1[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]12
InChIInChI=1S/C20H19NO6/c1-4-26-19(24)12-10(3)16-15-13(14(12)20(25)27-16)17(22)21(18(15)23)11-8-6-5-7-9(11)2/h5-8,13-16H,4H2,1-3H3/t13-,14-,15+,16-/m1/s1
InChIKeyCYLKKRGGQLOOBD-LVQVYYBASA-N
MW369.37 g/mol
LogP1.54
Rot. Bonds3

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

ethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate (PubChem CID 163124988) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is ethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate
PubChem CID163124988
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Nameethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate
SMILESCCOC(=O)C1=C(C)[C@H]2OC(=O)[C@H]1[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]12
InChIInChI=1S/C20H19NO6/c1-4-26-19(24)12-10(3)16-15-13(14(12)20(25)27-16)17(22)21(18(15)23)11-8-6-5-7-9(11)2/h5-8,13-16H,4H2,1-3H3/t13-,14-,15+,16-/m1/s1
InChIKeyCYLKKRGGQLOOBD-LVQVYYBASA-N
XLogP1.54
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate?
The IUPAC name of ethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate (CID 163124988) is ethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate.
What is the SMILES notation for ethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate?
The canonical SMILES for ethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate is CCOC(=O)C1=C(C)[C@H]2OC(=O)[C@H]1[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]12.
What is the InChIKey of ethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate?
The InChIKey is CYLKKRGGQLOOBD-LVQVYYBASA-N. The full InChI is InChI=1S/C20H19NO6/c1-4-26-19(24)12-10(3)16-15-13(14(12)20(25)27-16)17(22)21(18(15)23)11-8-6-5-7-9(11)2/h5-8,13-16H,4H2,1-3H3/t13-,14-,15+,16-/m1/s1.
What are the key properties of ethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate?
ethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate has a molecular weight of 369.37 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,6S,7S)-11-methyl-4-(2-methylphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate is sourced from PubChem (CID 163124988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).