2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid

C18H29F2N3O2 — CID 155034219

About 2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid

2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid (PubChem CID 155034219) has the molecular formula C18H29F2N3O2 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid
• PubChem CID: 155034219
• Molecular Formula: C18H29F2N3O2
• Molecular Weight: 357.45 g/mol
• Exact Mass: 357.22
• IUPAC Name: 2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid
• SMILES: CCC1C(N2CCC(N3CC(F)(F)C3)CC2)CC12CCN(C(=O)O)C2
• InChI: InChI=1S/C18H29F2N3O2/c1-2-14-15(9-17(14)5-8-22(10-17)16(24)25)21-6-3-13(4-7-21)23-11-18(19,20)12-23/h13-15H,2-12H2,1H3,(H,24,25)
• InChIKey: LPIDRCDUFWRACA-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.45
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid?

The IUPAC name of 2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid (CID 155034219) is 2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid.

What is the SMILES notation for 2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid?

The canonical SMILES for 2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid is CCC1C(N2CCC(N3CC(F)(F)C3)CC2)CC12CCN(C(=O)O)C2.

What is the InChIKey of 2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid?

The InChIKey is LPIDRCDUFWRACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N3O2/c1-2-14-15(9-17(14)5-8-22(10-17)16(24)25)21-6-3-13(4-7-21)23-11-18(19,20)12-23/h13-15H,2-12H2,1H3,(H,24,25).

What are the key properties of 2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid?

2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid has a molecular weight of 357.45 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-ethyl-6-azaspiro[3.4]octane-6-carboxylic acid is sourced from PubChem (CID 155034219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).