ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C22H32N2O3 — CID 148940983

About ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 148940983) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 148940983
• Molecular Formula: C22H32N2O3
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.24
• IUPAC Name: ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: CCOC(=O)N1CCC2(CC(N3CCC(C4=C(C)C=CCC4=O)CC3)C2)C1
• InChI: InChI=1S/C22H32N2O3/c1-3-27-21(26)24-12-9-22(15-24)13-18(14-22)23-10-7-17(8-11-23)20-16(2)5-4-6-19(20)25/h4-5,17-18H,3,6-15H2,1-2H3
• InChIKey: PNXALWQQDLBHSC-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 148940983) is ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(C4=C(C)C=CCC4=O)CC3)C2)C1.

What is the InChIKey of ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is PNXALWQQDLBHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-3-27-21(26)24-12-9-22(15-24)13-18(14-22)23-10-7-17(8-11-23)20-16(2)5-4-6-19(20)25/h4-5,17-18H,3,6-15H2,1-2H3.

What are the key properties of ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 148940983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).