ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C21H36FN3O3 — CID 126511707

About ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 126511707) has the molecular formula C21H36FN3O3 and a molecular weight of 397.54 g/mol. Its IUPAC name is ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 126511707
• Molecular Formula: C21H36FN3O3
• Molecular Weight: 397.54 g/mol
• Exact Mass: 397.27
• IUPAC Name: ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: CCOC(=O)N1CCC2(CC(N3CCC(N(CC(C)(C)F)C(C)=O)CC3)C2)C1
• InChI: InChI=1S/C21H36FN3O3/c1-5-28-19(27)24-11-8-21(15-24)12-18(13-21)23-9-6-17(7-10-23)25(16(2)26)14-20(3,4)22/h17-18H,5-15H2,1-4H3
• InChIKey: PILNFZIFLFVQPU-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.54
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 126511707) is ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(N(CC(C)(C)F)C(C)=O)CC3)C2)C1.

What is the InChIKey of ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is PILNFZIFLFVQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN3O3/c1-5-28-19(27)24-11-8-21(15-24)12-18(13-21)23-9-6-17(7-10-23)25(16(2)26)14-20(3,4)22/h17-18H,5-15H2,1-4H3.

What are the key properties of ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 126511707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).