1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid

C26H30F6N4O4 — CID 140887947

About 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid

1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid (PubChem CID 140887947) has the molecular formula C26H30F6N4O4 and a molecular weight of 576.54 g/mol. Its IUPAC name is 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid
• PubChem CID: 140887947
• Molecular Formula: C26H30F6N4O4
• Molecular Weight: 576.54 g/mol
• Exact Mass: 576.22
• IUPAC Name: 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid
• SMILES: [C-]#[N+]c1cc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)cc(N2CCC(C(=O)O)CC2)c1
• InChI: InChI=1S/C26H30F6N4O4/c1-33-19-13-17(14-20(15-19)34-9-3-18(4-10-34)21(37)38)16-36-8-2-5-24(36)6-11-35(12-7-24)23(39)40-22(25(27,28)29)26(30,31)32/h13-15,18,22H,2-12,16H2,(H,37,38)
• InChIKey: RQTSVXUKYRBJII-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 77.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid (CID 140887947) is 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid is [C-]#[N+]c1cc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)cc(N2CCC(C(=O)O)CC2)c1.

What is the InChIKey of 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid?

The InChIKey is RQTSVXUKYRBJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6N4O4/c1-33-19-13-17(14-20(15-19)34-9-3-18(4-10-34)21(37)38)16-36-8-2-5-24(36)6-11-35(12-7-24)23(39)40-22(25(27,28)29)26(30,31)32/h13-15,18,22H,2-12,16H2,(H,37,38).

What are the key properties of 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid?

1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid has a molecular weight of 576.54 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 140887947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).