ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C23H32F2N4O3 — CID 171849832

About ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171849832) has the molecular formula C23H32F2N4O3 and a molecular weight of 450.53 g/mol. Its IUPAC name is ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 171849832
• Molecular Formula: C23H32F2N4O3
• Molecular Weight: 450.53 g/mol
• Exact Mass: 450.24
• IUPAC Name: ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCOC(=O)N1CC2(CCC(N3CCN(c4ncccc4OC4CC(F)(F)C4)CC3)C2)C1
• InChI: InChI=1S/C23H32F2N4O3/c1-2-31-21(30)29-15-22(16-29)6-5-17(12-22)27-8-10-28(11-9-27)20-19(4-3-7-26-20)32-18-13-23(24,25)14-18/h3-4,7,17-18H,2,5-6,8-16H2,1H3
• InChIKey: FGVAKHTWZAVKCI-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 58.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.53
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171849832) is ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CCC(N3CCN(c4ncccc4OC4CC(F)(F)C4)CC3)C2)C1.

What is the InChIKey of ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is FGVAKHTWZAVKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N4O3/c1-2-31-21(30)29-15-22(16-29)6-5-17(12-22)27-8-10-28(11-9-27)20-19(4-3-7-26-20)32-18-13-23(24,25)14-18/h3-4,7,17-18H,2,5-6,8-16H2,1H3.

What are the key properties of ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 450.53 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171849832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).