(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C22H30N2O4 — CID 7821999

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C22H30N2O4/c1-14-10-16(21(3,4)5)11-15(2)17(14)13-28-18(25)12-24-19(26)22(23-20(24)27)8-6-7-9-22/h10-11H,6-9,12-13H2,1-5H3,(H,23,27)
InChIKeyBCGFNYBIRGTFMT-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.51
Rot. Bonds4

About (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 7821999) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID7821999
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C22H30N2O4/c1-14-10-16(21(3,4)5)11-15(2)17(14)13-28-18(25)12-24-19(26)22(23-20(24)27)8-6-7-9-22/h10-11H,6-9,12-13H2,1-5H3,(H,23,27)
InChIKeyBCGFNYBIRGTFMT-UHFFFAOYSA-N
XLogP3.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.51
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-tert-butyl-2,6-dimethylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 7821999) is (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is Cc1cc(C(C)(C)C)cc(C)c1COC(=O)CN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is BCGFNYBIRGTFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-14-10-16(21(3,4)5)11-15(2)17(14)13-28-18(25)12-24-19(26)22(23-20(24)27)8-6-7-9-22/h10-11H,6-9,12-13H2,1-5H3,(H,23,27).
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 386.49 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 7821999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).