1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid

C29H35F2N3O5 — CID 118897879

About 1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid

1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 118897879) has the molecular formula C29H35F2N3O5 and a molecular weight of 543.61 g/mol. Its IUPAC name is 1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 118897879
• Molecular Formula: C29H35F2N3O5
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.25
• IUPAC Name: 1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
• SMILES: CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)c(F)c1
• InChI: InChI=1S/C29H35F2N3O5/c1-4-37-23-12-19(13-24(38-5-2)26(23)20-6-7-21(30)22(31)14-20)16-33-17-29(18-33)15-25(32-39-29)34-10-8-28(3,9-11-34)27(35)36/h6-7,12-14H,4-5,8-11,15-18H2,1-3H3,(H,35,36)
• InChIKey: QTFOLZKAMUYLRU-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 83.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (CID 118897879) is 1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)c(F)c1.

What is the InChIKey of 1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The InChIKey is QTFOLZKAMUYLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N3O5/c1-4-37-23-12-19(13-24(38-5-2)26(23)20-6-7-21(30)22(31)14-20)16-33-17-29(18-33)15-25(32-39-29)34-10-8-28(3,9-11-34)27(35)36/h6-7,12-14H,4-5,8-11,15-18H2,1-3H3,(H,35,36).

What are the key properties of 1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 543.61 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 118897879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).