(4-methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C17H20N2O4 — CID 7821530

IUPAC(4-methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCc1ccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIInChI=1S/C17H20N2O4/c1-12-4-6-13(7-5-12)11-23-14(20)10-19-15(21)17(18-16(19)22)8-2-3-9-17/h4-7H,2-3,8-11H2,1H3,(H,18,22)
InChIKeyNBUYSRKMACXQRP-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.90
Rot. Bonds4

About (4-methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

(4-methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 7821530) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID7821530
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(4-methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCc1ccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIInChI=1S/C17H20N2O4/c1-12-4-6-13(7-5-12)11-23-14(20)10-19-15(21)17(18-16(19)22)8-2-3-9-17/h4-7H,2-3,8-11H2,1H3,(H,18,22)
InChIKeyNBUYSRKMACXQRP-UHFFFAOYSA-N
XLogP1.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.90
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 (4-methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of (4-methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 7821530) is (4-methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for (4-methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for (4-methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is Cc1ccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is NBUYSRKMACXQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-12-4-6-13(7-5-12)11-23-14(20)10-19-15(21)17(18-16(19)22)8-2-3-9-17/h4-7H,2-3,8-11H2,1H3,(H,18,22).
What are the key properties of (4-methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
(4-methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 316.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 7821530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).