(2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid

C26H36F3N3O4 — CID 164965545

About (2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid

(2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid (PubChem CID 164965545) has the molecular formula C26H36F3N3O4 and a molecular weight of 511.59 g/mol. Its IUPAC name is (2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid
• PubChem CID: 164965545
• Molecular Formula: C26H36F3N3O4
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.27
• IUPAC Name: (2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid
• SMILES: Cc1cc(CN2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)cc(N2CCCC[C@@H]2C(=O)O)c1
• InChI: InChI=1S/C26H36F3N3O4/c1-18-14-20(16-21(15-18)32-11-4-3-6-22(32)23(33)34)17-31-10-5-7-25(31)8-12-30(13-9-25)24(35)36-19(2)26(27,28)29/h14-16,19,22H,3-13,17H2,1-2H3,(H,33,34)/t19?,22-/m1/s1
• InChIKey: ZZUKYTQQKDDRAQ-AVKWCDSFSA-N
• XLogP: 4.96
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid (CID 164965545) is (2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid is Cc1cc(CN2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)cc(N2CCCC[C@@H]2C(=O)O)c1.

What is the InChIKey of (2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid?

The InChIKey is ZZUKYTQQKDDRAQ-AVKWCDSFSA-N. The full InChI is InChI=1S/C26H36F3N3O4/c1-18-14-20(16-21(15-18)32-11-4-3-6-22(32)23(33)34)17-31-10-5-7-25(31)8-12-30(13-9-25)24(35)36-19(2)26(27,28)29/h14-16,19,22H,3-13,17H2,1-2H3,(H,33,34)/t19?,22-/m1/s1.

What are the key properties of (2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid?

(2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid has a molecular weight of 511.59 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 164965545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).