4-[(1R)-1-[8-tert-butyl-2-(3,3-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

C31H45F2N3O3 — CID 71202026

About 4-[(1R)-1-[8-tert-butyl-2-(3,3-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

4-[(1R)-1-[8-tert-butyl-2-(3,3-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (PubChem CID 71202026) has the molecular formula C31H45F2N3O3 and a molecular weight of 545.72 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(3,3-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[8-tert-butyl-2-(3,3-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
• PubChem CID: 71202026
• Molecular Formula: C31H45F2N3O3
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.34
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-2-(3,3-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
• SMILES: CC(C)(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(N2CCCC(F)(F)C2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C31H45F2N3O3/c1-28(2,3)16-14-24(21-8-10-22(11-9-21)27(38)39)36-26(37)25(35-19-7-15-30(32,33)20-35)34-31(36)17-12-23(13-18-31)29(4,5)6/h8-11,23-24H,7,12-20H2,1-6H3,(H,38,39)/t23?,24-,31?/m1/s1
• InChIKey: YDJDWBOLRZIOAG-VGHFYPHVSA-N
• XLogP: 7.16
• TPSA: 73.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3,3-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3,3-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (CID 71202026) is 4-[(1R)-1-[8-tert-butyl-2-(3,3-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-(3,3-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(3,3-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is CC(C)(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(N2CCCC(F)(F)C2)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(3,3-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The InChIKey is YDJDWBOLRZIOAG-VGHFYPHVSA-N. The full InChI is InChI=1S/C31H45F2N3O3/c1-28(2,3)16-14-24(21-8-10-22(11-9-21)27(38)39)36-26(37)25(35-19-7-15-30(32,33)20-35)34-31(36)17-12-23(13-18-31)29(4,5)6/h8-11,23-24H,7,12-20H2,1-6H3,(H,38,39)/t23?,24-,31?/m1/s1.

What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(3,3-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

4-[(1R)-1-[8-tert-butyl-2-(3,3-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid has a molecular weight of 545.72 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[8-tert-butyl-2-(3,3-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is sourced from PubChem (CID 71202026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).