tert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate

C13H21N3O4 — CID 134243854

IUPACtert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C2(CCC13CNC3O)CNC2=O
InChIInChI=1S/C13H21N3O4/c1-11(2,3)20-10(19)16-12(6-14-8(12)17)4-5-13(16)7-15-9(13)18/h8,14,17H,4-7H2,1-3H3,(H,15,18)
InChIKeyPSYJSOHGNUQELE-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.45
Rot. Bonds

About tert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate

tert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate (PubChem CID 134243854) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate
PubChem CID134243854
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Nametert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C2(CCC13CNC3O)CNC2=O
InChIInChI=1S/C13H21N3O4/c1-11(2,3)20-10(19)16-12(6-14-8(12)17)4-5-13(16)7-15-9(13)18/h8,14,17H,4-7H2,1-3H3,(H,15,18)
InChIKeyPSYJSOHGNUQELE-UHFFFAOYSA-N
XLogP-0.45
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126626029
tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate
CID 67979785
tert-butyl 12-oxo-1,11-diazaspiro[5.6]dodecane-1-carboxylate
CID 139383963
tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
CID 58745849
tert-butyl 4-hydroxy-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 86709491
tert-butyl 3-methyl-5-oxo-1,4-diazaspiro[5.6]dodecane-1-carboxylate
CID 143944951
tert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 99725778
tert-butyl 6-oxo-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 170907562
tert-butyl 1,10-dimethyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 155894383
tert-butyl 6-[[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-methylamino]methyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 139374418
tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate
CID 175526815
tert-butyl 2-hydroxy-3-oxo-2-(trifluoromethyl)piperazine-1-carboxylate
CID 167723682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate (CID 134243854) is tert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate is CC(C)(C)OC(=O)N1C2(CCC13CNC3O)CNC2=O.
What is the InChIKey of tert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate?
The InChIKey is PSYJSOHGNUQELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-11(2,3)20-10(19)16-12(6-14-8(12)17)4-5-13(16)7-15-9(13)18/h8,14,17H,4-7H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate?
tert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate has a molecular weight of 283.33 g/mol, XLogP of -0.45, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate is sourced from PubChem (CID 134243854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).