tritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate

C22H35N3O8 — CID 3653971

IUPACtritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(C(=O)OC(C)(C)C)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O8/c1-19(2,3)31-16(28)23-12-10-22(11-13-23)14(26)24(17(29)32-20(4,5)6)15(27)25(22)18(30)33-21(7,8)9/h10-13H2,1-9H3
InChIKeyGVANXWWDBFXDBQ-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.89
Rot. Bonds

About tritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate

tritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate (PubChem CID 3653971) has the molecular formula C22H35N3O8 and a molecular weight of 469.54 g/mol. Its IUPAC name is tritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate
PubChem CID3653971
Molecular FormulaC22H35N3O8
Molecular Weight469.54 g/mol
Exact Mass469.24
IUPAC Nametritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(C(=O)OC(C)(C)C)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O8/c1-19(2,3)31-16(28)23-12-10-22(11-13-23)14(26)24(17(29)32-20(4,5)6)15(27)25(22)18(30)33-21(7,8)9/h10-13H2,1-9H3
InChIKeyGVANXWWDBFXDBQ-UHFFFAOYSA-N
XLogP3.89
TPSA122.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze tritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 3629994
tert-Butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 163389928
Ethyl 4-{3-[2-(dimethylamino)ethyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl}-1-piperidinecarboxylate
CID 26145762
Tert-butyl 4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 10494249
2-[8-[(2-Methylpropan-2-yl)oxycarbonyl]-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 10546116
2-[1-Cyclohexyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 10668409
Tert-butyl 3-(2-methoxy-2-oxoethyl)-4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 10832893
1,3,8-Trimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 15738317
Tert-butyl 3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 18931276
tert-Butyl 2,4-dioxo-3-(1-methylethyl)-1,3,8-triaza-8-spiro[4.5]decanecarboxylate
CID 18931349
Ethyl 1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 20622683
Tert-butyl 1,3-diethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 21934978

Frequently Asked Questions

What is the IUPAC name of tritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate?
The IUPAC name of tritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate (CID 3653971) is tritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate.
What is the SMILES notation for tritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate?
The canonical SMILES for tritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(C(=O)OC(C)(C)C)C(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate?
The InChIKey is GVANXWWDBFXDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O8/c1-19(2,3)31-16(28)23-12-10-22(11-13-23)14(26)24(17(29)32-20(4,5)6)15(27)25(22)18(30)33-21(7,8)9/h10-13H2,1-9H3.
What are the key properties of tritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate?
tritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate has a molecular weight of 469.54 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate is sourced from PubChem (CID 3653971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).