methyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate

C21H27N3O5 — CID 7741274

IUPACmethyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1
InChIInChI=1S/C21H27N3O5/c1-13-9-20(2,3)12-21(10-13)18(27)24(19(28)23-21)11-16(25)22-15-7-5-14(6-8-15)17(26)29-4/h5-8,13H,9-12H2,1-4H3,(H,22,25)(H,23,28)/t13-,21-/m1/s1
InChIKeyZCFYLOOUODMMLG-LRTDBIEQSA-N
MW401.46 g/mol
LogP2.55
Rot. Bonds4

About methyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate

methyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate (PubChem CID 7741274) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
PubChem CID7741274
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namemethyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1
InChIInChI=1S/C21H27N3O5/c1-13-9-20(2,3)12-21(10-13)18(27)24(19(28)23-21)11-16(25)22-15-7-5-14(6-8-15)17(26)29-4/h5-8,13H,9-12H2,1-4H3,(H,22,25)(H,23,28)/t13-,21-/m1/s1
InChIKeyZCFYLOOUODMMLG-LRTDBIEQSA-N
XLogP2.55
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-methylphenyl)-2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2486566
N-(4-acetamidophenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 18775895
N-[4-(difluoromethoxy)phenyl]-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2579576
N-[4-(trifluoromethyl)phenyl]-2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7962016
N-(3-chloro-4-methoxyphenyl)-2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7934827
N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 40856240
N-(3,5-dimethylphenyl)-2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7960983
methyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]benzoate
CID 7240794
N-(1,3-thiazol-2-yl)-4-[[2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzamide
CID 55602032
(2-anilino-2-oxoethyl) 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652117
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 43008246
N,N-dimethyl-3-[[2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzamide
CID 55529339

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate (CID 7741274) is methyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-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(C[C@H](C)CC(C)(C)C3)C2=O)cc1.
What is the InChIKey of methyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate?
The InChIKey is ZCFYLOOUODMMLG-LRTDBIEQSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-13-9-20(2,3)12-21(10-13)18(27)24(19(28)23-21)11-16(25)22-15-7-5-14(6-8-15)17(26)29-4/h5-8,13H,9-12H2,1-4H3,(H,22,25)(H,23,28)/t13-,21-/m1/s1.
What are the key properties of methyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate?
methyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate has a molecular weight of 401.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 7741274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).