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

C20H25N3O5 — CID 2585146

IUPACethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1
InChIInChI=1S/C20H25N3O5/c1-3-28-17(25)14-7-9-15(10-8-14)21-16(24)12-23-18(26)20(22-19(23)27)11-5-4-6-13(20)2/h7-10,13H,3-6,11-12H2,1-2H3,(H,21,24)(H,22,27)/t13-,20+/m1/s1
InChIKeyBMMADOTZSPGBTO-XCLFUZPHSA-N
MW387.44 g/mol
LogP2.30
Rot. Bonds5

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

ethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate (PubChem CID 2585146) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
PubChem CID2585146
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Nameethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1
InChIInChI=1S/C20H25N3O5/c1-3-28-17(25)14-7-9-15(10-8-14)21-16(24)12-23-18(26)20(22-19(23)27)11-5-4-6-13(20)2/h7-10,13H,3-6,11-12H2,1-2H3,(H,21,24)(H,22,27)/t13-,20+/m1/s1
InChIKeyBMMADOTZSPGBTO-XCLFUZPHSA-N
XLogP2.30
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
CID 7639907
N-(4-acetylphenyl)-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2585170
N-(4-acetylphenyl)-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2585168
2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-(4-methylphenyl)acetamide
CID 2703485
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
N-(4-iodophenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 5103394
N-(4-butylphenyl)-2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7181711
N-(4-butylphenyl)-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7181712
N-(4-cyclopentylsulfanylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55599346
[2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955992
N-[4-[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]phenyl]hexanamide
CID 7181609
N-(3,5-dimethylphenyl)-2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703524

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate (CID 2585146) is ethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate?
The InChIKey is BMMADOTZSPGBTO-XCLFUZPHSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-3-28-17(25)14-7-9-15(10-8-14)21-16(24)12-23-18(26)20(22-19(23)27)11-5-4-6-13(20)2/h7-10,13H,3-6,11-12H2,1-2H3,(H,21,24)(H,22,27)/t13-,20+/m1/s1.
What are the key properties of ethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate has a molecular weight of 387.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 2585146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).