tert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

C17H23N3O3 — CID 162671028

IUPACtert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccccc1)NO2
InChIInChI=1S/C17H23N3O3/c1-16(2,3)22-15(21)20-11-9-17(10-12-20)18-14(19-23-17)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,18,19)
InChIKeyGMEKAZKSOHJFPS-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.70
Rot. Bonds1

About tert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 162671028) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID162671028
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccccc1)NO2
InChIInChI=1S/C17H23N3O3/c1-16(2,3)22-15(21)20-11-9-17(10-12-20)18-14(19-23-17)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,18,19)
InChIKeyGMEKAZKSOHJFPS-UHFFFAOYSA-N
XLogP2.70
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (CID 162671028) is tert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccccc1)NO2.
What is the InChIKey of tert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is GMEKAZKSOHJFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-16(2,3)22-15(21)20-11-9-17(10-12-20)18-14(19-23-17)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 162671028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).