methyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate

C11H15BrN2O4 — CID 81091939

IUPACmethyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
SMILESCOC(=O)C(Br)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C11H15BrN2O4/c1-18-8(15)7(12)6-14-9(16)11(13-10(14)17)4-2-3-5-11/h7H,2-6H2,1H3,(H,13,17)
InChIKeyXLRDDNYALKKQNC-UHFFFAOYSA-N
MW319.16 g/mol
LogP0.79
Rot. Bonds3

About methyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate

methyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate (PubChem CID 81091939) has the molecular formula C11H15BrN2O4 and a molecular weight of 319.16 g/mol. Its IUPAC name is methyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
PubChem CID81091939
Molecular FormulaC11H15BrN2O4
Molecular Weight319.16 g/mol
Exact Mass318.02
IUPAC Namemethyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
SMILESCOC(=O)C(Br)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C11H15BrN2O4/c1-18-8(15)7(12)6-14-9(16)11(13-10(14)17)4-2-3-5-11/h7H,2-6H2,1H3,(H,13,17)
InChIKeyXLRDDNYALKKQNC-UHFFFAOYSA-N
XLogP0.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-2-methylpropanoate
CID 59093855
3-(3-bromo-2-methylpropyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 64995551
3-(3-bromo-2-hydroxypropyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 112560051
3-(3-bromo-2-methylpropyl)-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 64995612
3-[2-(bromomethyl)-3-methylbutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 65011583
3-(3-methoxy-2-oxopropyl)-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 107507645
3-[2-(4-bromoanilino)-2-hydroxyethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 123236329
3-(2-oxopropyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7610156
methyl (2R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 8653906
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 4879409
methyl (2S,3R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 8653917
[2-(3-methylbutylamino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821661

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate (CID 81091939) is methyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate is COC(=O)C(Br)CN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of methyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate?
The InChIKey is XLRDDNYALKKQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4/c1-18-8(15)7(12)6-14-9(16)11(13-10(14)17)4-2-3-5-11/h7H,2-6H2,1H3,(H,13,17).
What are the key properties of methyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate?
methyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate has a molecular weight of 319.16 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate is sourced from PubChem (CID 81091939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).