tert-butyl 8-formyl-7-azaspiro[3.5]nonane-7-carboxylate

C14H23NO3 — CID 163207429

IUPACtert-butyl 8-formyl-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC2)CC1C=O
InChIInChI=1S/C14H23NO3/c1-13(2,3)18-12(17)15-8-7-14(5-4-6-14)9-11(15)10-16/h10-11H,4-9H2,1-3H3
InChIKeyBCCCRZHJQWCSOB-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.76
Rot. Bonds1

About tert-butyl 8-formyl-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 8-formyl-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 163207429) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 8-formyl-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-formyl-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID163207429
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 8-formyl-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC2)CC1C=O
InChIInChI=1S/C14H23NO3/c1-13(2,3)18-12(17)15-8-7-14(5-4-6-14)9-11(15)10-16/h10-11H,4-9H2,1-3H3
InChIKeyBCCCRZHJQWCSOB-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.76
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 8-formyl-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 8-formyl-7-azaspiro[3.5]nonane-7-carboxylate (CID 163207429) is tert-butyl 8-formyl-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 8-formyl-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 8-formyl-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC2)CC1C=O.
What is the InChIKey of tert-butyl 8-formyl-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is BCCCRZHJQWCSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-13(2,3)18-12(17)15-8-7-14(5-4-6-14)9-11(15)10-16/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 8-formyl-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 8-formyl-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-formyl-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 163207429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).