tert-butyl 6-formyl-1-azaspiro[3.3]heptane-1-carboxylate

C12H19NO3 — CID 118997502

IUPACtert-butyl 6-formyl-1-azaspiro[3.3]heptane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC12CC(C=O)C2
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-5-4-12(13)6-9(7-12)8-14/h8-9H,4-7H2,1-3H3
InChIKeyOHASNYVIONUZJJ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.97
Rot. Bonds1

About tert-butyl 6-formyl-1-azaspiro[3.3]heptane-1-carboxylate

tert-butyl 6-formyl-1-azaspiro[3.3]heptane-1-carboxylate (PubChem CID 118997502) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 6-formyl-1-azaspiro[3.3]heptane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-formyl-1-azaspiro[3.3]heptane-1-carboxylate
PubChem CID118997502
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl 6-formyl-1-azaspiro[3.3]heptane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC12CC(C=O)C2
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-5-4-12(13)6-9(7-12)8-14/h8-9H,4-7H2,1-3H3
InChIKeyOHASNYVIONUZJJ-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-formyl-1-azaspiro[3.3]heptane-1-carboxylate?
The IUPAC name of tert-butyl 6-formyl-1-azaspiro[3.3]heptane-1-carboxylate (CID 118997502) is tert-butyl 6-formyl-1-azaspiro[3.3]heptane-1-carboxylate.
What is the SMILES notation for tert-butyl 6-formyl-1-azaspiro[3.3]heptane-1-carboxylate?
The canonical SMILES for tert-butyl 6-formyl-1-azaspiro[3.3]heptane-1-carboxylate is CC(C)(C)OC(=O)N1CCC12CC(C=O)C2.
What is the InChIKey of tert-butyl 6-formyl-1-azaspiro[3.3]heptane-1-carboxylate?
The InChIKey is OHASNYVIONUZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-5-4-12(13)6-9(7-12)8-14/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 6-formyl-1-azaspiro[3.3]heptane-1-carboxylate?
tert-butyl 6-formyl-1-azaspiro[3.3]heptane-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.97, 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-1-azaspiro[3.3]heptane-1-carboxylate is sourced from PubChem (CID 118997502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).