(4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C21H27N3O6 — CID 9011182

IUPAC(4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)OCc1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C21H27N3O6/c1-20(2,3)15-8-10-21(11-9-15)18(26)23(19(27)22-21)12-17(25)30-13-14-4-6-16(7-5-14)24(28)29/h4-7,15H,8-13H2,1-3H3,(H,22,27)
InChIKeyNWVXZZQGRXGGBK-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.16
Rot. Bonds5

About (4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

(4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 9011182) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID9011182
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name(4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)OCc1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C21H27N3O6/c1-20(2,3)15-8-10-21(11-9-15)18(26)23(19(27)22-21)12-17(25)30-13-14-4-6-16(7-5-14)24(28)29/h4-7,15H,8-13H2,1-3H3,(H,22,27)
InChIKeyNWVXZZQGRXGGBK-UHFFFAOYSA-N
XLogP3.16
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.16
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'}

Analyze (4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate 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

(4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 9011202
(4-nitrophenyl)methyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7710892
(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 9116815
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 47094202
[4-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]oxymethyl]phenyl]methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 42967491
(4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587487
(4-nitrophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate
CID 7711401
(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate
CID 14460289
N'-[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-(4-chlorophenyl)acetohydrazide
CID 36855688
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 24657434
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 16555744
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 9011182) is (4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)OCc1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of (4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is NWVXZZQGRXGGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-20(2,3)15-8-10-21(11-9-15)18(26)23(19(27)22-21)12-17(25)30-13-14-4-6-16(7-5-14)24(28)29/h4-7,15H,8-13H2,1-3H3,(H,22,27).
What are the key properties of (4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
(4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 417.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 9011182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).