tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate

C12H20N4O2 — CID 172759545

IUPACtert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2CN=[N+]=[N-])C1
InChIInChI=1S/C12H20N4O2/c1-11(2,3)18-10(17)16-5-4-12(8-16)6-9(12)7-14-15-13/h9H,4-8H2,1-3H3
InChIKeyLMLFJGCNULWXTD-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.94
Rot. Bonds2

About tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 172759545) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID172759545
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Nametert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2CN=[N+]=[N-])C1
InChIInChI=1S/C12H20N4O2/c1-11(2,3)18-10(17)16-5-4-12(8-16)6-9(12)7-14-15-13/h9H,4-8H2,1-3H3
InChIKeyLMLFJGCNULWXTD-UHFFFAOYSA-N
XLogP2.94
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(3-oxobutyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 84711913
tert-butyl 2-(2-aminopropyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 84708274
tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 121207544
tert-butyl (5S,9S)-9-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 124555987
tert-butyl 2-(aminomethyl)-6-azaspiro[2.5]octane-6-carboxylate;hydrochloride
CID 86280112
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540
tert-butyl (8S)-8-amino-5-azaspiro[2.5]octane-5-carboxylate
CID 86332345
tert-butyl 6-hydroxy-2-azaspiro[4.5]decane-2-carboxylate
CID 135395733
tert-butyl (2R)-2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 129408071
tert-butyl 2-[2-(methylamino)ethyl]-5-azaspiro[2.5]octane-5-carboxylate
CID 84712230
tert-butyl 2-butyl-6-azaspiro[2.5]octane-6-carboxylate
CID 150980287
tert-butyl 10-amino-7-oxa-2-azaspiro[4.5]decane-2-carboxylate
CID 82380603

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate (CID 172759545) is tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC2CN=[N+]=[N-])C1.
What is the InChIKey of tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is LMLFJGCNULWXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-11(2,3)18-10(17)16-5-4-12(8-16)6-9(12)7-14-15-13/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 252.32 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 172759545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).