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

C13H21NO3 — CID 167736446

IUPACtert-butyl 6-formyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate
SMILESCC1(C=O)CC2(CCN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO3/c1-11(2,3)17-10(16)14-6-5-13(14)7-12(4,8-13)9-15/h9H,5-8H2,1-4H3
InChIKeyXGHUJQXQRWLCCQ-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.37
Rot. Bonds1

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

tert-butyl 6-formyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate (PubChem CID 167736446) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 6-formyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-formyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate
PubChem CID167736446
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 6-formyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate
SMILESCC1(C=O)CC2(CCN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO3/c1-11(2,3)17-10(16)14-6-5-13(14)7-12(4,8-13)9-15/h9H,5-8H2,1-4H3
InChIKeyXGHUJQXQRWLCCQ-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 6-formyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-formyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate?
The IUPAC name of tert-butyl 6-formyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate (CID 167736446) is tert-butyl 6-formyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate.
What is the SMILES notation for tert-butyl 6-formyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate?
The canonical SMILES for tert-butyl 6-formyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate is CC1(C=O)CC2(CCN2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-formyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate?
The InChIKey is XGHUJQXQRWLCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-11(2,3)17-10(16)14-6-5-13(14)7-12(4,8-13)9-15/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 6-formyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate?
tert-butyl 6-formyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.37, 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-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate is sourced from PubChem (CID 167736446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).