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'}

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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).