tert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate

C20H33IN4O3 — CID 176890589

IUPACtert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCn1c(I)nnc1OCCC1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H33IN4O3/c1-19(2,3)28-18(26)25-12-10-20(11-13-25)8-5-15(6-9-20)7-14-27-17-23-22-16(21)24(17)4/h15H,5-14H2,1-4H3
InChIKeyNEARRZPJAMOMJF-UHFFFAOYSA-N
MW504.41 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 176890589) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is tert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID176890589
Molecular FormulaC20H33IN4O3
Molecular Weight504.41 g/mol
Exact Mass504.16
IUPAC Nametert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCn1c(I)nnc1OCCC1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H33IN4O3/c1-19(2,3)28-18(26)25-12-10-20(11-13-25)8-5-15(6-9-20)7-14-27-17-23-22-16(21)24(17)4/h15H,5-14H2,1-4H3
InChIKeyNEARRZPJAMOMJF-UHFFFAOYSA-N
XLogP4.40
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 176890575
tert-butyl (3R)-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate
CID 124896537
tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
CID 156503670
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate
CID 166812304
tert-butyl 4-[2-(5-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71630074
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 166066252
tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 66850495
tert-butyl 4-hydroxy-4-(2-piperidin-4-ylethoxymethyl)piperidine-1-carboxylate
CID 171485202
tert-butyl 4-(2-cyclobutylethoxy)-4-(iodomethyl)piperidine-1-carboxylate
CID 106204873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate (CID 176890589) is tert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate is Cn1c(I)nnc1OCCC1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is NEARRZPJAMOMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33IN4O3/c1-19(2,3)28-18(26)25-12-10-20(11-13-25)8-5-15(6-9-20)7-14-27-17-23-22-16(21)24(17)4/h15H,5-14H2,1-4H3.
What are the key properties of tert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 504.41 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 176890589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).