4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid

C24H34F3N3O4 — CID 157478503

About 4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid

4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid (PubChem CID 157478503) has the molecular formula C24H34F3N3O4 and a molecular weight of 485.55 g/mol. Its IUPAC name is 4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid
• PubChem CID: 157478503
• Molecular Formula: C24H34F3N3O4
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.25
• IUPAC Name: 4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid
• SMILES: Cc1cc(CN2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)cc(NCCCC(=O)O)c1
• InChI: InChI=1S/C24H34F3N3O4/c1-17-13-19(15-20(14-17)28-9-3-5-21(31)32)16-30-10-4-6-23(30)7-11-29(12-8-23)22(33)34-18(2)24(25,26)27/h13-15,18,28H,3-12,16H2,1-2H3,(H,31,32)
• InChIKey: QKEADIAEEHHAJI-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid?

The IUPAC name of 4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid (CID 157478503) is 4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid.

What is the SMILES notation for 4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid?

The canonical SMILES for 4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid is Cc1cc(CN2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)cc(NCCCC(=O)O)c1.

What is the InChIKey of 4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid?

The InChIKey is QKEADIAEEHHAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N3O4/c1-17-13-19(15-20(14-17)28-9-3-5-21(31)32)16-30-10-4-6-23(30)7-11-29(12-8-23)22(33)34-18(2)24(25,26)27/h13-15,18,28H,3-12,16H2,1-2H3,(H,31,32).

What are the key properties of 4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid?

4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid has a molecular weight of 485.55 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid is sourced from PubChem (CID 157478503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).