3-O-methyl 2-O-(2-methylpropyl) 2-azaspiro[4.4]non-7-ene-2,3-dicarboxylate

C15H23NO4 — CID 90110596

IUPAC3-O-methyl 2-O-(2-methylpropyl) 2-azaspiro[4.4]non-7-ene-2,3-dicarboxylate
SMILESCOC(=O)C1CC2(CC=CC2)CN1C(=O)OCC(C)C
InChIInChI=1S/C15H23NO4/c1-11(2)9-20-14(18)16-10-15(6-4-5-7-15)8-12(16)13(17)19-3/h4-5,11-12H,6-10H2,1-3H3
InChIKeyCGMGATWSTJLCIJ-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.36
Rot. Bonds3

About 3-O-methyl 2-O-(2-methylpropyl) 2-azaspiro[4.4]non-7-ene-2,3-dicarboxylate

3-O-methyl 2-O-(2-methylpropyl) 2-azaspiro[4.4]non-7-ene-2,3-dicarboxylate (PubChem CID 90110596) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-O-methyl 2-O-(2-methylpropyl) 2-azaspiro[4.4]non-7-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 2-O-(2-methylpropyl) 2-azaspiro[4.4]non-7-ene-2,3-dicarboxylate
PubChem CID90110596
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-O-methyl 2-O-(2-methylpropyl) 2-azaspiro[4.4]non-7-ene-2,3-dicarboxylate
SMILESCOC(=O)C1CC2(CC=CC2)CN1C(=O)OCC(C)C
InChIInChI=1S/C15H23NO4/c1-11(2)9-20-14(18)16-10-15(6-4-5-7-15)8-12(16)13(17)19-3/h4-5,11-12H,6-10H2,1-3H3
InChIKeyCGMGATWSTJLCIJ-UHFFFAOYSA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 2-O-(2-methylpropyl) 2-azaspiro[4.4]non-7-ene-2,3-dicarboxylate?
The IUPAC name of 3-O-methyl 2-O-(2-methylpropyl) 2-azaspiro[4.4]non-7-ene-2,3-dicarboxylate (CID 90110596) is 3-O-methyl 2-O-(2-methylpropyl) 2-azaspiro[4.4]non-7-ene-2,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 2-O-(2-methylpropyl) 2-azaspiro[4.4]non-7-ene-2,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 2-O-(2-methylpropyl) 2-azaspiro[4.4]non-7-ene-2,3-dicarboxylate is COC(=O)C1CC2(CC=CC2)CN1C(=O)OCC(C)C.
What is the InChIKey of 3-O-methyl 2-O-(2-methylpropyl) 2-azaspiro[4.4]non-7-ene-2,3-dicarboxylate?
The InChIKey is CGMGATWSTJLCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-11(2)9-20-14(18)16-10-15(6-4-5-7-15)8-12(16)13(17)19-3/h4-5,11-12H,6-10H2,1-3H3.
What are the key properties of 3-O-methyl 2-O-(2-methylpropyl) 2-azaspiro[4.4]non-7-ene-2,3-dicarboxylate?
3-O-methyl 2-O-(2-methylpropyl) 2-azaspiro[4.4]non-7-ene-2,3-dicarboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 2-O-(2-methylpropyl) 2-azaspiro[4.4]non-7-ene-2,3-dicarboxylate is sourced from PubChem (CID 90110596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).