tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

C14H23N3O4 — CID 130597122

IUPACtert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCC1NC2(CCN(C(=O)OC(C)(C)C)CC2)C(=O)NC1=O
InChIInChI=1S/C14H23N3O4/c1-9-10(18)15-11(19)14(16-9)5-7-17(8-6-14)12(20)21-13(2,3)4/h9,16H,5-8H2,1-4H3,(H,15,18,19)
InChIKeyVTIDIJPGMZTUOI-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.39
Rot. Bonds

About tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (PubChem CID 130597122) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
PubChem CID130597122
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Nametert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCC1NC2(CCN(C(=O)OC(C)(C)C)CC2)C(=O)NC1=O
InChIInChI=1S/C14H23N3O4/c1-9-10(18)15-11(19)14(16-9)5-7-17(8-6-14)12(20)21-13(2,3)4/h9,16H,5-8H2,1-4H3,(H,15,18,19)
InChIKeyVTIDIJPGMZTUOI-UHFFFAOYSA-N
XLogP0.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 130597040
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 8,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate
CID 130941465
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
tert-butyl 4-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 155892410
tert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate
CID 68838394
tert-butyl 1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 151169776
tert-butyl 4-hydroxy-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 86709491
tert-butyl 4-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate
CID 82379511
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 6-methyl-2-oxospiro[1,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine]-1'-carboxylate
CID 142054640
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (CID 130597122) is tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is CC1NC2(CCN(C(=O)OC(C)(C)C)CC2)C(=O)NC1=O.
What is the InChIKey of tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is VTIDIJPGMZTUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-9-10(18)15-11(19)14(16-9)5-7-17(8-6-14)12(20)21-13(2,3)4/h9,16H,5-8H2,1-4H3,(H,15,18,19).
What are the key properties of tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 297.36 g/mol, XLogP of 0.39, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 130597122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).