tert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide

C17H27IN4O3 — CID 154652497

IUPACtert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide
SMILESC[n+]1ccn(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c1.[I-]
InChIInChI=1S/C17H27N4O3.HI/c1-16(2,3)24-15(23)21-11-17(12-21)5-7-19(8-6-17)14(22)20-10-9-18(4)13-20;/h9-10,13H,5-8,11-12H2,1-4H3;1H/q+1;/p-1
InChIKeyORCSMFWCZJHSJX-UHFFFAOYSA-M
MW462.33 g/mol
LogP-1.38
Rot. Bonds

About tert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide

tert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide (PubChem CID 154652497) has the molecular formula C17H27IN4O3 and a molecular weight of 462.33 g/mol. Its IUPAC name is tert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide.

Molecular Properties

Compound Nametert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide
PubChem CID154652497
Molecular FormulaC17H27IN4O3
Molecular Weight462.33 g/mol
Exact Mass462.11
IUPAC Nametert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide
SMILESC[n+]1ccn(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c1.[I-]
InChIInChI=1S/C17H27N4O3.HI/c1-16(2,3)24-15(23)21-11-17(12-21)5-7-19(8-6-17)14(22)20-10-9-18(4)13-20;/h9-10,13H,5-8,11-12H2,1-4H3;1H/q+1;/p-1
InChIKeyORCSMFWCZJHSJX-UHFFFAOYSA-M
XLogP-1.38
TPSA58.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 5-1.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 118994126
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid
CID 123916808
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 172876279
tert-butyl 7-(cyclohexanecarbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 163728766
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437
tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate
CID 144719040
tert-butyl 2-ethyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 145230287
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 7-cyclopropyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 90426746
tert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 178118729

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide?
The IUPAC name of tert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide (CID 154652497) is tert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide.
What is the SMILES notation for tert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide?
The canonical SMILES for tert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide is C[n+]1ccn(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c1.[I-].
What is the InChIKey of tert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide?
The InChIKey is ORCSMFWCZJHSJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H27N4O3.HI/c1-16(2,3)24-15(23)21-11-17(12-21)5-7-19(8-6-17)14(22)20-10-9-18(4)13-20;/h9-10,13H,5-8,11-12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of tert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide?
tert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide has a molecular weight of 462.33 g/mol, XLogP of -1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide is sourced from PubChem (CID 154652497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).