tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C24H27N3O4 — CID 57385245

IUPACtert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)N(c1ccc(-c3ccccc3)cc1)C2=O
InChIInChI=1S/C24H27N3O4/c1-23(2,3)31-22(30)26-15-13-24(14-16-26)20(28)27(21(29)25-24)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12H,13-16H2,1-3H3,(H,25,29)
InChIKeyRQRAZKYLXRUSJP-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.18
Rot. Bonds2

About tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 57385245) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID57385245
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nametert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)N(c1ccc(-c3ccccc3)cc1)C2=O
InChIInChI=1S/C24H27N3O4/c1-23(2,3)31-22(30)26-15-13-24(14-16-26)20(28)27(21(29)25-24)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12H,13-16H2,1-3H3,(H,25,29)
InChIKeyRQRAZKYLXRUSJP-UHFFFAOYSA-N
XLogP4.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl 2,4-dioxo-3-quinolin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 139306207
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
tert-butyl 6-(4-phenylphenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596666
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 3-(oxiran-2-ylmethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 18931289
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 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate
CID 158985906
tert-butyl 4-phenyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 22741767
tert-butyl 4-oxo-2-phenyl-8-azaspiro[4.5]decane-8-carboxylate
CID 59312198
tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 10784563

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 57385245) is tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)N(c1ccc(-c3ccccc3)cc1)C2=O.
What is the InChIKey of tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is RQRAZKYLXRUSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-23(2,3)31-22(30)26-15-13-24(14-16-26)20(28)27(21(29)25-24)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12H,13-16H2,1-3H3,(H,25,29).
What are the key properties of tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 57385245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).