(2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C20H26N2O4 — CID 7469843

IUPAC(2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCc1ccc(C)c(COC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c1
InChIInChI=1S/C20H26N2O4/c1-13-7-8-14(2)16(10-13)12-26-17(23)11-22-18(24)20(21-19(22)25)9-5-4-6-15(20)3/h7-8,10,15H,4-6,9,11-12H2,1-3H3,(H,21,25)/t15-,20+/m0/s1
InChIKeyDMZTUXXUIHJORU-MGPUTAFESA-N
MW358.44 g/mol
LogP2.85
Rot. Bonds4

About (2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

(2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 7469843) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID7469843
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCc1ccc(C)c(COC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c1
InChIInChI=1S/C20H26N2O4/c1-13-7-8-14(2)16(10-13)12-26-17(23)11-22-18(24)20(21-19(22)25)9-5-4-6-15(20)3/h7-8,10,15H,4-6,9,11-12H2,1-3H3,(H,21,25)/t15-,20+/m0/s1
InChIKeyDMZTUXXUIHJORU-MGPUTAFESA-N
XLogP2.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480653
(5S,6R)-3-[(2,5-dimethylphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7181629
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7629714
(4-bromophenyl)methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955751
1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469835
(3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469890
(2-phenoxyphenyl)methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955195
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11934530
(7-hydroxy-2-oxochromen-4-yl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955605
(5-acetyl-2-ethoxyphenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955566
2-oxopropyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955763
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 9071294

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of (2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 7469843) is (2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is Cc1ccc(C)c(COC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is DMZTUXXUIHJORU-MGPUTAFESA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13-7-8-14(2)16(10-13)12-26-17(23)11-22-18(24)20(21-19(22)25)9-5-4-6-15(20)3/h7-8,10,15H,4-6,9,11-12H2,1-3H3,(H,21,25)/t15-,20+/m0/s1.
What are the key properties of (2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
(2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 358.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 7469843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).