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

C30H43F2N3O3 — CID 71202035

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

4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid (PubChem CID 71202035) has the molecular formula C30H43F2N3O3 and a molecular weight of 531.69 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid
• PubChem CID: 71202035
• Molecular Formula: C30H43F2N3O3
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.33
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid
• SMILES: CC(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(N2CCC(F)(F)CC2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C30H43F2N3O3/c1-20(2)6-11-24(21-7-9-22(10-8-21)27(37)38)35-26(36)25(34-18-16-29(31,32)17-19-34)33-30(35)14-12-23(13-15-30)28(3,4)5/h7-10,20,23-24H,6,11-19H2,1-5H3,(H,37,38)/t23?,24-,30?/m1/s1
• InChIKey: GSFFTHGIYJZTED-OLYGOTPTSA-N
• XLogP: 6.77
• TPSA: 73.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	6.77
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-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid?

The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid (CID 71202035) is 4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid.

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

The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid is CC(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(N2CCC(F)(F)CC2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is GSFFTHGIYJZTED-OLYGOTPTSA-N. The full InChI is InChI=1S/C30H43F2N3O3/c1-20(2)6-11-24(21-7-9-22(10-8-21)27(37)38)35-26(36)25(34-18-16-29(31,32)17-19-34)33-30(35)14-12-23(13-15-30)28(3,4)5/h7-10,20,23-24H,6,11-19H2,1-5H3,(H,37,38)/t23?,24-,30?/m1/s1.

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

4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid has a molecular weight of 531.69 g/mol, XLogP of 6.77, 6 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-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoic acid is sourced from PubChem (CID 71202035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).