methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate

C18H22N2O4 — CID 2111186

IUPACmethyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1
InChIInChI=1S/C18H22N2O4/c1-12-7-9-18(10-8-12)16(22)20(17(23)19-18)11-13-3-5-14(6-4-13)15(21)24-2/h3-6,12H,7-11H2,1-2H3,(H,19,23)
InChIKeyJBUJFWAYXHBUFY-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.47
Rot. Bonds3

About methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate

methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate (PubChem CID 2111186) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate
PubChem CID2111186
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namemethyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1
InChIInChI=1S/C18H22N2O4/c1-12-7-9-18(10-8-12)16(22)20(17(23)19-18)11-13-3-5-14(6-4-13)15(21)24-2/h3-6,12H,7-11H2,1-2H3,(H,19,23)
InChIKeyJBUJFWAYXHBUFY-UHFFFAOYSA-N
XLogP2.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate with MolForge

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Related Compounds

Methyl 4-[[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 4792670
4-[(2,4-Dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoic acid methyl ester
CID 2622544
Methyl 4-[(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)methyl]benzoate
CID 262072
methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 2528685
methyl 4-[1-isopropyl-3-({(1E)-[4-(methoxycarbonyl)phenyl]methylene}amino)-4-oxoimidazolidin-2-yl]benzoate
CID 9600318
Methyl 4-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 16196290
(4-Methylphenyl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 16310567
(4-Propan-2-ylphenyl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 16314824
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate
CID 25163304
methyl 4-[[(2S)-3-methyl-1-oxo-1-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoate
CID 44298620
methyl 4-[4-[methyl-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoate
CID 44415467
Methyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate
CID 155554730

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate (CID 2111186) is methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate is COC(=O)c1ccc(CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1.
What is the InChIKey of methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate?
The InChIKey is JBUJFWAYXHBUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12-7-9-18(10-8-12)16(22)20(17(23)19-18)11-13-3-5-14(6-4-13)15(21)24-2/h3-6,12H,7-11H2,1-2H3,(H,19,23).
What are the key properties of methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate?
methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate has a molecular weight of 330.38 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate is sourced from PubChem (CID 2111186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).