tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate

C12H19NO3 — CID 91663881

IUPACtert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(C=O)C2)C1
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-7-12(8-13)4-9(5-12)6-14/h6,9H,4-5,7-8H2,1-3H3
InChIKeyQAIHVJYVIUKZAR-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.83
Rot. Bonds1

About tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 91663881) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID91663881
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(C=O)C2)C1
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-7-12(8-13)4-9(5-12)6-14/h6,9H,4-5,7-8H2,1-3H3
InChIKeyQAIHVJYVIUKZAR-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-(3-oxopropyl)azetidine-1-carboxylate
CID 23374599
tert-Butyl 5-oxo-2-azaspiro[3.3]heptane-2-carboxylate
CID 56962216
Tert-butyl 5-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 122199562
Tert-butyl 6-(2-oxoethyl)-2-azaspiro(3.3)heptane-2-carboxylate
CID 156506474
Tert-butyl 1-formyl-5-azaspiro[2.3]hexane-5-carboxylate
CID 84678519
Tert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate
CID 166432670
Tert-butyl (4s)-6-formyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate
CID 167736446
Tert-butyl 3-(2-methyl-3-oxopropyl)azetidine-1-carboxylate
CID 167739794
Tert-butyl 3-(1-fluoro-4-oxobutyl)azetidine-1-carboxylate
CID 168230843
Tert-butyl 3-(3-fluoro-4-oxobutyl)azetidine-1-carboxylate
CID 168230874
Tert-butyl 3-(2-fluoro-4-oxobutyl)azetidine-1-carboxylate
CID 168231399
2-Tert-butyl 6-methyl 2-azaspiro[3.3]heptane-2,6-dicarboxylate
CID 72208124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate (CID 91663881) is tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(C=O)C2)C1.
What is the InChIKey of tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is QAIHVJYVIUKZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-7-12(8-13)4-9(5-12)6-14/h6,9H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 91663881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).