tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C30H42N6O8 — CID 167647528

IUPACtert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)N(c1ccccc1)C2=O.CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C18H23N3O4.C12H19N3O4/c1-17(2,3)25-16(24)20-11-9-18(10-12-20)14(22)21(15(23)19-18)13-7-5-4-6-8-13;1-11(2,3)19-10(18)15-6-4-12(5-7-15)8(16)13-9(17)14-12/h4-8H,9-12H2,1-3H3,(H,19,23);4-7H2,1-3H3,(H2,13,14,16,17)
InChIKeyQCFGEPNRSDEZGH-UHFFFAOYSA-N
MW614.70 g/mol
LogP3.11
Rot. Bonds1

About tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 167647528) has the molecular formula C30H42N6O8 and a molecular weight of 614.70 g/mol. Its IUPAC name is tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID167647528
Molecular FormulaC30H42N6O8
Molecular Weight614.70 g/mol
Exact Mass614.31
IUPAC Nametert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)N(c1ccccc1)C2=O.CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C18H23N3O4.C12H19N3O4/c1-17(2,3)25-16(24)20-11-9-18(10-12-20)14(22)21(15(23)19-18)13-7-5-4-6-8-13;1-11(2,3)19-10(18)15-6-4-12(5-7-15)8(16)13-9(17)14-12/h4-8H,9-12H2,1-3H3,(H,19,23);4-7H2,1-3H3,(H2,13,14,16,17)
InChIKeyQCFGEPNRSDEZGH-UHFFFAOYSA-N
XLogP3.11
TPSA166.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.70
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 57385245
2-bromo-4-methyl-1,3-thiazole;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 167622283
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
tert-butyl 2,4-dioxo-3-quinolin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 139306207
tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 130597040
8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 115949458
tert-butyl 3-(oxiran-2-ylmethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 18931289
tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 130597122
tert-butyl 4-(benzylamino)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 146249261
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 4-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 155892410
tert-butyl (3R)-3-[(2S)-3-[3-(5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178012676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 167647528) is tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)N(c1ccccc1)C2=O.CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O.
What is the InChIKey of tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is QCFGEPNRSDEZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4.C12H19N3O4/c1-17(2,3)25-16(24)20-11-9-18(10-12-20)14(22)21(15(23)19-18)13-7-5-4-6-8-13;1-11(2,3)19-10(18)15-6-4-12(5-7-15)8(16)13-9(17)14-12/h4-8H,9-12H2,1-3H3,(H,19,23);4-7H2,1-3H3,(H2,13,14,16,17).
What are the key properties of tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 614.70 g/mol, XLogP of 3.11, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 167647528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).