tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate

C21H27N3O3 — CID 176886255

IUPACtert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1ncc3cc(C=O)ccc31)C2
InChIInChI=1S/C21H27N3O3/c1-20(2,3)27-19(26)23-8-6-21(7-9-23)11-17(12-21)24-18-5-4-15(14-25)10-16(18)13-22-24/h4-5,10,13-14,17H,6-9,11-12H2,1-3H3
InChIKeyXJVHVOZUNIRFBY-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.20
Rot. Bonds2

About tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 176886255) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID176886255
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nametert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1ncc3cc(C=O)ccc31)C2
InChIInChI=1S/C21H27N3O3/c1-20(2,3)27-19(26)23-8-6-21(7-9-23)11-17(12-21)24-18-5-4-15(14-25)10-16(18)13-22-24/h4-5,10,13-14,17H,6-9,11-12H2,1-3H3
InChIKeyXJVHVOZUNIRFBY-UHFFFAOYSA-N
XLogP4.20
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 118378622
tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 71240153
tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate
CID 140729112
tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900399
methyl 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]indazole-5-carboxylate
CID 176886480
tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 176563747
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 142518188
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045536
tert-butyl 4-indazol-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate
CID 178043266
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-6-phenylindazole-4-carboxylic acid
CID 24746486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 176886255) is tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(n1ncc3cc(C=O)ccc31)C2.
What is the InChIKey of tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is XJVHVOZUNIRFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-20(2,3)27-19(26)23-8-6-21(7-9-23)11-17(12-21)24-18-5-4-15(14-25)10-16(18)13-22-24/h4-5,10,13-14,17H,6-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 176886255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).