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

C24H38N2O6 — CID 146470104

IUPACtert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(C=O)C2)C1.CC(C)(C)OC(=O)N1CC2(CC(C=O)C2)C1
InChIInChI=1S/2C12H19NO3/c2*1-11(2,3)16-10(15)13-7-12(8-13)4-9(5-12)6-14/h2*6,9H,4-5,7-8H2,1-3H3
InChIKeyVEZWMAVFWDTXEZ-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.66
Rot. Bonds2

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 146470104) has the molecular formula C24H38N2O6 and a molecular weight of 450.58 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 CID146470104
Molecular FormulaC24H38N2O6
Molecular Weight450.58 g/mol
Exact Mass450.27
IUPAC Nametert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(C=O)C2)C1.CC(C)(C)OC(=O)N1CC2(CC(C=O)C2)C1
InChIInChI=1S/2C12H19NO3/c2*1-11(2,3)16-10(15)13-7-12(8-13)4-9(5-12)6-14/h2*6,9H,4-5,7-8H2,1-3H3
InChIKeyVEZWMAVFWDTXEZ-UHFFFAOYSA-N
XLogP3.66
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170578230
tert-butyl 3'-formylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclobutane]-2-carboxylate
CID 23565404
tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
CID 156709755
tert-butyl 6-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 158081804
tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 175893648
bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 164886537
tert-butyl 6-(2-methylhydrazinyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 156512590
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 2-formyl-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 23565394
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
tert-butyl 6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275541
tert-butyl 6-(2-ethoxy-2-oxoethyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 177337807

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 146470104) 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.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 VEZWMAVFWDTXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H19NO3/c2*1-11(2,3)16-10(15)13-7-12(8-13)4-9(5-12)6-14/h2*6,9H,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 450.58 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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 146470104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).