2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one

C11H20BrNO — CID 114329107

IUPAC2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one
SMILESCCCC1CCN(C(=O)C(C)(C)Br)C1
InChIInChI=1S/C11H20BrNO/c1-4-5-9-6-7-13(8-9)10(14)11(2,3)12/h9H,4-8H2,1-3H3
InChIKeyGFEQFFVNQXKMIG-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.81
Rot. Bonds3

About 2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one

2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one (PubChem CID 114329107) has the molecular formula C11H20BrNO and a molecular weight of 262.19 g/mol. Its IUPAC name is 2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one
PubChem CID114329107
Molecular FormulaC11H20BrNO
Molecular Weight262.19 g/mol
Exact Mass261.07
IUPAC Name2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one
SMILESCCCC1CCN(C(=O)C(C)(C)Br)C1
InChIInChI=1S/C11H20BrNO/c1-4-5-9-6-7-13(8-9)10(14)11(2,3)12/h9H,4-8H2,1-3H3
InChIKeyGFEQFFVNQXKMIG-UHFFFAOYSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 114328777
2-amino-2-methyl-1-(3-propylpyrrolidin-1-yl)pentan-1-one
CID 115739383
2,2,3,3,3-pentafluoro-1-(3-propylpyrrolidin-1-yl)propan-1-one
CID 114038248
4-(3-propylpyrrolidine-1-carbonyl)benzoic acid
CID 112700698
2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 130871463
2-methoxy-2-methyl-1-(4-propylpiperidin-1-yl)propan-1-one
CID 103720323
3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one
CID 63666746
azepan-1-yl-(3-propylpyrrolidin-1-yl)methanone
CID 116657830
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 114801077
(4-bromo-1-methylpyrrol-2-yl)-(3-propylpyrrolidin-1-yl)methanone
CID 112695890
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 114328660
2-amino-2-cyclopropyl-1-(4-propylpiperidin-1-yl)propan-1-one
CID 55050370

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one (CID 114329107) is 2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one is CCCC1CCN(C(=O)C(C)(C)Br)C1.
What is the InChIKey of 2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one?
The InChIKey is GFEQFFVNQXKMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO/c1-4-5-9-6-7-13(8-9)10(14)11(2,3)12/h9H,4-8H2,1-3H3.
What are the key properties of 2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one?
2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one has a molecular weight of 262.19 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 114329107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).