tert-butyl 1-(azidomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate

C14H22N4O4 — CID 165457325

IUPACtert-butyl 1-(azidomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)OC2CN=[N+]=[N-]
InChIInChI=1S/C14H22N4O4/c1-13(2,3)22-12(20)18-6-4-14(5-7-18)8-11(19)21-10(14)9-16-17-15/h10H,4-9H2,1-3H3
InChIKeyUJBYKNOARJBRLL-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl 1-(azidomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 1-(azidomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 165457325) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is tert-butyl 1-(azidomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(azidomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID165457325
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Nametert-butyl 1-(azidomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)OC2CN=[N+]=[N-]
InChIInChI=1S/C14H22N4O4/c1-13(2,3)22-12(20)18-6-4-14(5-7-18)8-11(19)21-10(14)9-16-17-15/h10H,4-9H2,1-3H3
InChIKeyUJBYKNOARJBRLL-UHFFFAOYSA-N
XLogP2.63
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 10015228
Tert-butyl 1-(aminomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 138987633
tert-butyl 4-[[(2R)-5-oxooxolan-2-yl]methyl]piperazine-1-carboxylate
CID 18394370
Tert-butyl 4-[(5-oxooxolan-2-yl)methyl]piperazine-1-carboxylate
CID 21830846
Tert-butyl 3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 22744536
Tert-butyl 3-methyl-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 67972128
Propan-2-yl 1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 145856198
tert-butyl (3aS,7aR)-2-oxo-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyridine-6-carboxylate
CID 156745707
Tert-butyl 7-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 170274119
1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate
CID 71623824
Tert-butyl 3-(azidomethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 84223991
tert-butyl (3R)-3-(azidomethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 97312170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(azidomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 1-(azidomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 165457325) is tert-butyl 1-(azidomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-(azidomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 1-(azidomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)OC2CN=[N+]=[N-].
What is the InChIKey of tert-butyl 1-(azidomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is UJBYKNOARJBRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-13(2,3)22-12(20)18-6-4-14(5-7-18)8-11(19)21-10(14)9-16-17-15/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 1-(azidomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 1-(azidomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(azidomethyl)-3-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 165457325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).