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

C18H22N4O6 — CID 118425079

IUPACtert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NC(=O)N2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N4O6/c1-17(2,3)28-16(25)20-10-8-18(9-11-20)14(23)19-15(24)21(18)12-4-6-13(7-5-12)22(26)27/h4-7H,8-11H2,1-3H3,(H,19,23,24)
InChIKeyDUXXJMZQZQBKHL-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.42
Rot. Bonds2

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

tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 118425079) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID118425079
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Nametert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NC(=O)N2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N4O6/c1-17(2,3)28-16(25)20-10-8-18(9-11-20)14(23)19-15(24)21(18)12-4-6-13(7-5-12)22(26)27/h4-7H,8-11H2,1-3H3,(H,19,23,24)
InChIKeyDUXXJMZQZQBKHL-UHFFFAOYSA-N
XLogP2.42
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 151169776
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid
CID 134128643
tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate
CID 118417462
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl 6-(4-nitrophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054642
tert-butyl 4-[2-(4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidine-1-carboxylate
CID 166142994
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
CID 166143206
tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
CID 143596230
tert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 129205972
tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene
CID 87304540
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447601
tert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 140898920

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 118425079) is tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NC(=O)N2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is DUXXJMZQZQBKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-17(2,3)28-16(25)20-10-8-18(9-11-20)14(23)19-15(24)21(18)12-4-6-13(7-5-12)22(26)27/h4-7H,8-11H2,1-3H3,(H,19,23,24).
What are the key properties of tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 118425079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).