3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione

C17H20BrNO3 — CID 91082578

IUPAC3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(Br)c(C2C(=O)NC3(CCC(CO)CC3)C2=O)c1
InChIInChI=1S/C17H20BrNO3/c1-10-2-3-13(18)12(8-10)14-15(21)17(19-16(14)22)6-4-11(9-20)5-7-17/h2-3,8,11,14,20H,4-7,9H2,1H3,(H,19,22)
InChIKeyFTFYUQLDWDUTHW-UHFFFAOYSA-N
MW366.26 g/mol
LogP2.46
Rot. Bonds2

About 3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione

3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione (PubChem CID 91082578) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is 3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione
PubChem CID91082578
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(Br)c(C2C(=O)NC3(CCC(CO)CC3)C2=O)c1
InChIInChI=1S/C17H20BrNO3/c1-10-2-3-13(18)12(8-10)14-15(21)17(19-16(14)22)6-4-11(9-20)5-7-17/h2-3,8,11,14,20H,4-7,9H2,1H3,(H,19,22)
InChIKeyFTFYUQLDWDUTHW-UHFFFAOYSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
CID 77256763
3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione
CID 90786668
3-(5-bromo-2,4-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 70891070
3-(3-bromo-2,6-dimethylphenyl)-1-azaspiro[4.5]decane-2,4-dione
CID 90735471
[(1S,2R)-2-(2-bromo-5-methylphenyl)cyclopropyl]methanol;carbon dioxide
CID 161356330
3-(2-bromo-5-methylphenyl)-4-hydroxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one
CID 143485126
3-(2,4-dimethylphenyl)-5-methyl-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 22419420
3-(4-cyclopropyl-2,6-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 91212908
1-bromo-2-cyclohexyl-4-methylbenzene
CID 117104268
[5-(2-bromo-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117455094
3-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-1-azaspiro[4.4]nonane-2,4-dione
CID 66660197
4'-ethyl-7-methylspiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-one
CID 79296203

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione (CID 91082578) is 3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione is Cc1ccc(Br)c(C2C(=O)NC3(CCC(CO)CC3)C2=O)c1.
What is the InChIKey of 3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione?
The InChIKey is FTFYUQLDWDUTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-10-2-3-13(18)12(8-10)14-15(21)17(19-16(14)22)6-4-11(9-20)5-7-17/h2-3,8,11,14,20H,4-7,9H2,1H3,(H,19,22).
What are the key properties of 3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione?
3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione has a molecular weight of 366.26 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 91082578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).