1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C12H22BrNO — CID 114801720

IUPAC1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(CCBr)C1
InChIInChI=1S/C12H22BrNO/c1-12(2,3)8-11(15)14-7-5-10(9-14)4-6-13/h10H,4-9H2,1-3H3
InChIKeyGKTRISSBRMPUDD-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.06
Rot. Bonds3

About 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 114801720) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID114801720
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(CCBr)C1
InChIInChI=1S/C12H22BrNO/c1-12(2,3)8-11(15)14-7-5-10(9-14)4-6-13/h10H,4-9H2,1-3H3
InChIKeyGKTRISSBRMPUDD-UHFFFAOYSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.06
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

1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 114801661
1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 80660591
1-[3-(2-aminoethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 63766130
1-(4-ethylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 70906866
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one
CID 114801413
2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone
CID 114801488
ethane;1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 153375524
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone
CID 114801753
1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 161474195
1-(4-hydroxy-3-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 114501416
potassium;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanolate
CID 155707609

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 114801720) is 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(CCBr)C1.
What is the InChIKey of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is GKTRISSBRMPUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-12(2,3)8-11(15)14-7-5-10(9-14)4-6-13/h10H,4-9H2,1-3H3.
What are the key properties of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 276.22 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 114801720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).