1-[(2S)-2-[[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]methyl]pyrrolidin-1-yl]ethanone

C20H24F2N2O5 — CID 90970872

About 1-[(2S)-2-[[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]methyl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 90970872) has the molecular formula C20H24F2N2O5 and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-[(2S)-2-[[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]methyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 90970872
• Molecular Formula: C20H24F2N2O5
• Molecular Weight: 410.42 g/mol
• Exact Mass: 410.17
• IUPAC Name: 1-[(2S)-2-[[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]methyl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC[C@H]1COc1cc(C2=CC3(CCOC3)ON2)ccc1OC(F)F
• InChI: InChI=1S/C20H24F2N2O5/c1-13(25)24-7-2-3-15(24)11-27-18-9-14(4-5-17(18)28-19(21)22)16-10-20(29-23-16)6-8-26-12-20/h4-5,9-10,15,19,23H,2-3,6-8,11-12H2,1H3/t15-,20?/m0/s1
• InChIKey: IVDQAZKZBYBRQF-OOJLDXBWSA-N
• XLogP: 2.71
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.42
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]methyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-2-[[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]methyl]pyrrolidin-1-yl]ethanone (CID 90970872) is 1-[(2S)-2-[[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]methyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-2-[[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]methyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-2-[[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1COc1cc(C2=CC3(CCOC3)ON2)ccc1OC(F)F.

What is the InChIKey of 1-[(2S)-2-[[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]methyl]pyrrolidin-1-yl]ethanone?

The InChIKey is IVDQAZKZBYBRQF-OOJLDXBWSA-N. The full InChI is InChI=1S/C20H24F2N2O5/c1-13(25)24-7-2-3-15(24)11-27-18-9-14(4-5-17(18)28-19(21)22)16-10-20(29-23-16)6-8-26-12-20/h4-5,9-10,15,19,23H,2-3,6-8,11-12H2,1H3/t15-,20?/m0/s1.

What are the key properties of 1-[(2S)-2-[[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]methyl]pyrrolidin-1-yl]ethanone?

1-[(2S)-2-[[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 410.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 90970872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).