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

C22H28F3IN6O2 — CID 162589987

IUPACtert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(Cc3nnnn3-c3ccc(I)c(C(F)(F)F)c3)CC2)C1
InChIInChI=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
InChIKeyJRDCAAAHEZJCGM-UHFFFAOYSA-N
MW592.40 g/mol
LogP4.51
Rot. Bonds3

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 Nametert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID162589987
Molecular FormulaC22H28F3IN6O2
Molecular Weight592.40 g/mol
Exact Mass592.13
IUPAC Nametert-butyl 8-[[1-[4-iodo-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(Cc3nnnn3-c3ccc(I)c(C(F)(F)F)c3)CC2)C1
InChIInChI=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
InChIKeyJRDCAAAHEZJCGM-UHFFFAOYSA-N
XLogP4.51
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).