[(1R,2S,6R,7R)-4-methyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-8-yl]methyl benzoate

C19H19NO4 — CID 11347921

IUPAC[(1R,2S,6R,7R)-4-methyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-8-yl]methyl benzoate
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2C=C1COC(=O)c1ccccc1
InChIInChI=1S/C19H19NO4/c1-20-17(21)15-12-7-8-14(16(15)18(20)22)13(9-12)10-24-19(23)11-5-3-2-4-6-11/h2-6,9,12,14-16H,7-8,10H2,1H3/t12-,14+,15+,16-/m1/s1
InChIKeyPTCNIZXVNHDMTM-SYAUCNOPSA-N
MW325.36 g/mol
LogP2.04
Rot. Bonds3

About [(1R,2S,6R,7R)-4-methyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-8-yl]methyl benzoate

[(1R,2S,6R,7R)-4-methyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-8-yl]methyl benzoate (PubChem CID 11347921) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is [(1R,2S,6R,7R)-4-methyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-8-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2S,6R,7R)-4-methyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-8-yl]methyl benzoate
PubChem CID11347921
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name[(1R,2S,6R,7R)-4-methyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-8-yl]methyl benzoate
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2C=C1COC(=O)c1ccccc1
InChIInChI=1S/C19H19NO4/c1-20-17(21)15-12-7-8-14(16(15)18(20)22)13(9-12)10-24-19(23)11-5-3-2-4-6-11/h2-6,9,12,14-16H,7-8,10H2,1H3/t12-,14+,15+,16-/m1/s1
InChIKeyPTCNIZXVNHDMTM-SYAUCNOPSA-N
XLogP2.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,7R)-4-methyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-8-yl]methyl benzoate?
The IUPAC name of [(1R,2S,6R,7R)-4-methyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-8-yl]methyl benzoate (CID 11347921) is [(1R,2S,6R,7R)-4-methyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-8-yl]methyl benzoate.
What is the SMILES notation for [(1R,2S,6R,7R)-4-methyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-8-yl]methyl benzoate?
The canonical SMILES for [(1R,2S,6R,7R)-4-methyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-8-yl]methyl benzoate is CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2C=C1COC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,6R,7R)-4-methyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-8-yl]methyl benzoate?
The InChIKey is PTCNIZXVNHDMTM-SYAUCNOPSA-N. The full InChI is InChI=1S/C19H19NO4/c1-20-17(21)15-12-7-8-14(16(15)18(20)22)13(9-12)10-24-19(23)11-5-3-2-4-6-11/h2-6,9,12,14-16H,7-8,10H2,1H3/t12-,14+,15+,16-/m1/s1.
What are the key properties of [(1R,2S,6R,7R)-4-methyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-8-yl]methyl benzoate?
[(1R,2S,6R,7R)-4-methyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-8-yl]methyl benzoate has a molecular weight of 325.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7R)-4-methyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-8-yl]methyl benzoate is sourced from PubChem (CID 11347921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).