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

C21H28N2O6 — CID 7469563

IUPAC2-(4-ethoxyphenoxy)ethyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCCOc1ccc(OCCOC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1
InChIInChI=1S/C21H28N2O6/c1-3-27-16-7-9-17(10-8-16)28-12-13-29-18(24)14-23-19(25)21(22-20(23)26)11-5-4-6-15(21)2/h7-10,15H,3-6,11-14H2,1-2H3,(H,22,26)/t15-,21+/m1/s1
InChIKeyJXCHVPMEASCBNW-VFNWGFHPSA-N
MW404.46 g/mol
LogP2.51
Rot. Bonds8

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

2-(4-ethoxyphenoxy)ethyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 7469563) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)ethyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)ethyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID7469563
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name2-(4-ethoxyphenoxy)ethyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCCOc1ccc(OCCOC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1
InChIInChI=1S/C21H28N2O6/c1-3-27-16-7-9-17(10-8-16)28-12-13-29-18(24)14-23-19(25)21(22-20(23)26)11-5-4-6-15(21)2/h7-10,15H,3-6,11-14H2,1-2H3,(H,22,26)/t15-,21+/m1/s1
InChIKeyJXCHVPMEASCBNW-VFNWGFHPSA-N
XLogP2.51
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethoxyphenyl)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469529
3-(4-fluorophenoxy)propyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469448
3-(4-fluorophenoxy)propyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 42980820
(5R,6S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51884022
N-methyl-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 43035395
N-(4-ethoxyphenyl)-4-[[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzamide
CID 41154492
2-oxopropyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955763
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955679
[2-(dimethylamino)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955397
4-(1,3-dioxoisoindol-2-yl)butyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 41072018
(4-bromophenyl)methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955751
(5-acetyl-2-ethoxyphenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955566

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)ethyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of 2-(4-ethoxyphenoxy)ethyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 7469563) is 2-(4-ethoxyphenoxy)ethyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for 2-(4-ethoxyphenoxy)ethyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for 2-(4-ethoxyphenoxy)ethyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is CCOc1ccc(OCCOC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)ethyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is JXCHVPMEASCBNW-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-3-27-16-7-9-17(10-8-16)28-12-13-29-18(24)14-23-19(25)21(22-20(23)26)11-5-4-6-15(21)2/h7-10,15H,3-6,11-14H2,1-2H3,(H,22,26)/t15-,21+/m1/s1.
What are the key properties of 2-(4-ethoxyphenoxy)ethyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
2-(4-ethoxyphenoxy)ethyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 404.46 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)ethyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 7469563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).