1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide

C8H13BrN2O2 — CID 131048709

IUPAC1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide
SMILESCC(C)(Br)C(=O)N1CC(C(N)=O)C1
InChIInChI=1S/C8H13BrN2O2/c1-8(2,9)7(13)11-3-5(4-11)6(10)12/h5H,3-4H2,1-2H3,(H2,10,12)
InChIKeyALFMRPOPLWJAJZ-UHFFFAOYSA-N
MW249.11 g/mol
LogP0.10
Rot. Bonds2

About 1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide

1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide (PubChem CID 131048709) has the molecular formula C8H13BrN2O2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide
PubChem CID131048709
Molecular FormulaC8H13BrN2O2
Molecular Weight249.11 g/mol
Exact Mass248.02
IUPAC Name1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide
SMILESCC(C)(Br)C(=O)N1CC(C(N)=O)C1
InChIInChI=1S/C8H13BrN2O2/c1-8(2,9)7(13)11-3-5(4-11)6(10)12/h5H,3-4H2,1-2H3,(H2,10,12)
InChIKeyALFMRPOPLWJAJZ-UHFFFAOYSA-N
XLogP0.10
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-2-methylpropanoyl)piperidine-4-carboxamide
CID 82109099
2-(2,2-dimethylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide
CID 126750153
3-carbamoylazetidine-1-carboxylic acid
CID 22731075
1-N,1-N-dimethylazetidine-1,3-dicarboxamide
CID 130950203
2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 130871463
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 114328660
[1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea
CID 114328264
2-bromo-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 114328777
1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide
CID 103637569
1-(2-hydrazinyl-2-oxoacetyl)azetidine-3-carboxamide
CID 131114882
1-(propan-2-ylamino)azetidine-3-carboxamide
CID 142973194
2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 114328312

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide?
The IUPAC name of 1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide (CID 131048709) is 1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide?
The canonical SMILES for 1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide is CC(C)(Br)C(=O)N1CC(C(N)=O)C1.
What is the InChIKey of 1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide?
The InChIKey is ALFMRPOPLWJAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O2/c1-8(2,9)7(13)11-3-5(4-11)6(10)12/h5H,3-4H2,1-2H3,(H2,10,12).
What are the key properties of 1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide?
1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide has a molecular weight of 249.11 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide is sourced from PubChem (CID 131048709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).