tert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

C22H28F3IN6O2 — CID 162589987

About tert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 162589987) has the molecular formula C22H28F3IN6O2 and a molecular weight of 592.40 g/mol. Its IUPAC name is tert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
• PubChem CID: 162589987
• Molecular Formula: C22H28F3IN6O2
• Molecular Weight: 592.40 g/mol
• Exact Mass: 592.13
• IUPAC Name: tert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CCN(Cc3nnnn3-c3ccc(I)c(C(F)(F)F)c3)CC2)C1
• InChI: InChI=1S/C22H28F3IN6O2/c1-20(2,3)34-19(33)31-11-8-21(14-31)6-9-30(10-7-21)13-18-27-28-29-32(18)15-4-5-17(26)16(12-15)22(23,24)25/h4-5,12H,6-11,13-14H2,1-3H3
• InChIKey: JRDCAAAHEZJCGM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.40
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?

The IUPAC name of tert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 162589987) is tert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

What is the SMILES notation for tert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?

The canonical SMILES for tert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(Cc3nnnn3-c3ccc(I)c(C(F)(F)F)c3)CC2)C1.

What is the InChIKey of tert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?

The InChIKey is JRDCAAAHEZJCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3IN6O2/c1-20(2,3)34-19(33)31-11-8-21(14-31)6-9-30(10-7-21)13-18-27-28-29-32(18)15-4-5-17(26)16(12-15)22(23,24)25/h4-5,12H,6-11,13-14H2,1-3H3.

What are the key properties of tert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?

tert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 592.40 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 162589987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).