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

C14H22N4O4 — CID 97312170

IUPACtert-butyl (3R)-3-(azidomethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](CN=[N+]=[N-])OC2=O
InChIInChI=1S/C14H22N4O4/c1-13(2,3)22-12(20)18-6-4-14(5-7-18)8-10(9-16-17-15)21-11(14)19/h10H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyQYMWXYBEDDHCHZ-SNVBAGLBSA-N
MW310.35 g/mol
LogP2.63
Rot. Bonds2

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

tert-butyl (3R)-3-(azidomethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 97312170) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is tert-butyl (3R)-3-(azidomethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(azidomethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID97312170
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Nametert-butyl (3R)-3-(azidomethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](CN=[N+]=[N-])OC2=O
InChIInChI=1S/C14H22N4O4/c1-13(2,3)22-12(20)18-6-4-14(5-7-18)8-10(9-16-17-15)21-11(14)19/h10H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyQYMWXYBEDDHCHZ-SNVBAGLBSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(azidomethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(azidomethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 97312170) is tert-butyl (3R)-3-(azidomethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(azidomethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(azidomethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](CN=[N+]=[N-])OC2=O.
What is the InChIKey of tert-butyl (3R)-3-(azidomethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is QYMWXYBEDDHCHZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-13(2,3)22-12(20)18-6-4-14(5-7-18)8-10(9-16-17-15)21-11(14)19/h10H,4-9H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(azidomethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (3R)-3-(azidomethyl)-1-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 (3R)-3-(azidomethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 97312170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).