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

C17H20N2O4 — CID 2622544

IUPACmethyl 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIInChI=1S/C17H20N2O4/c1-23-14(20)13-7-5-12(6-8-13)11-19-15(21)17(18-16(19)22)9-3-2-4-10-17/h5-8H,2-4,9-11H2,1H3,(H,18,22)
InChIKeyZJSOEFXABVVYCZ-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.23
Rot. Bonds3

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

methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate (PubChem CID 2622544) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate
PubChem CID2622544
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namemethyl 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIInChI=1S/C17H20N2O4/c1-23-14(20)13-7-5-12(6-8-13)11-19-15(21)17(18-16(19)22)9-3-2-4-10-17/h5-8H,2-4,9-11H2,1H3,(H,18,22)
InChIKeyZJSOEFXABVVYCZ-UHFFFAOYSA-N
XLogP2.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.23
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-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate (CID 2622544) is methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate is COC(=O)c1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1.
What is the InChIKey of methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate?
The InChIKey is ZJSOEFXABVVYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-23-14(20)13-7-5-12(6-8-13)11-19-15(21)17(18-16(19)22)9-3-2-4-10-17/h5-8H,2-4,9-11H2,1H3,(H,18,22).
What are the key properties of methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate?
methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate has a molecular weight of 316.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate is sourced from PubChem (CID 2622544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).