methyl 2-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoate

C19H17NO4 — CID 3236195

IUPACmethyl 2-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1C=CC2C12CC2
InChIInChI=1S/C19H17NO4/c1-24-18(23)10-4-2-3-5-13(10)20-16(21)14-11-6-7-12(15(14)17(20)22)19(11)8-9-19/h2-7,11-12,14-15H,8-9H2,1H3
InChIKeyMVROWXTYGUZCIV-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.17
Rot. Bonds2

About methyl 2-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoate

methyl 2-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoate (PubChem CID 3236195) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 2-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoate
PubChem CID3236195
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Namemethyl 2-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1C=CC2C12CC2
InChIInChI=1S/C19H17NO4/c1-24-18(23)10-4-2-3-5-13(10)20-16(21)14-11-6-7-12(15(14)17(20)22)19(11)8-9-19/h2-7,11-12,14-15H,8-9H2,1H3
InChIKeyMVROWXTYGUZCIV-UHFFFAOYSA-N
XLogP2.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.17
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 methyl 2-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoate?
The IUPAC name of methyl 2-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoate (CID 3236195) is methyl 2-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoate.
What is the SMILES notation for methyl 2-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoate?
The canonical SMILES for methyl 2-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoate is COC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1C=CC2C12CC2.
What is the InChIKey of methyl 2-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoate?
The InChIKey is MVROWXTYGUZCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-24-18(23)10-4-2-3-5-13(10)20-16(21)14-11-6-7-12(15(14)17(20)22)19(11)8-9-19/h2-7,11-12,14-15H,8-9H2,1H3.
What are the key properties of methyl 2-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoate?
methyl 2-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoate has a molecular weight of 323.35 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoate is sourced from PubChem (CID 3236195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).