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

C19H23N3O5 — CID 7639907

IUPACmethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1
InChIInChI=1S/C19H23N3O5/c1-12-5-3-4-10-19(12)17(25)22(18(26)21-19)11-15(23)20-14-8-6-13(7-9-14)16(24)27-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,26)/t12-,19+/m1/s1
InChIKeyHSEVBIKBHLVPEN-BLVKFPJESA-N
MW373.41 g/mol
LogP1.91
Rot. Bonds4

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

methyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate (PubChem CID 7639907) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
PubChem CID7639907
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Namemethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1
InChIInChI=1S/C19H23N3O5/c1-12-5-3-4-10-19(12)17(25)22(18(26)21-19)11-15(23)20-14-8-6-13(7-9-14)16(24)27-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,26)/t12-,19+/m1/s1
InChIKeyHSEVBIKBHLVPEN-BLVKFPJESA-N
XLogP1.91
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.91
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

ethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
CID 2585146
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-iodophenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 5103394
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-cyclopentylsulfanylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55599346
N-(4-butylphenyl)-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7181712
2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-(4-nitrophenyl)acetamide
CID 40841015
N-(4-butylphenyl)-2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7181711
methyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]benzoate
CID 7240794
N-[4-[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]phenyl]hexanamide
CID 7181609

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate (CID 7639907) is methyl 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 methyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1.
What is the InChIKey of methyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate?
The InChIKey is HSEVBIKBHLVPEN-BLVKFPJESA-N. The full InChI is InChI=1S/C19H23N3O5/c1-12-5-3-4-10-19(12)17(25)22(18(26)21-19)11-15(23)20-14-8-6-13(7-9-14)16(24)27-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,26)/t12-,19+/m1/s1.
What are the key properties of methyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate?
methyl 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 373.41 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 7639907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).