2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone

C8H14BrNO — CID 45080682

IUPAC2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone
SMILESC[C@@H]1CC[C@@H](C)N1C(=O)CBr
InChIInChI=1S/C8H14BrNO/c1-6-3-4-7(2)10(6)8(11)5-9/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyUQZVNTZQPMYZPS-RNFRBKRXSA-N
MW220.11 g/mol
LogP1.78
Rot. Bonds1

About 2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone

2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone (PubChem CID 45080682) has the molecular formula C8H14BrNO and a molecular weight of 220.11 g/mol. Its IUPAC name is 2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone
PubChem CID45080682
Molecular FormulaC8H14BrNO
Molecular Weight220.11 g/mol
Exact Mass219.03
IUPAC Name2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone
SMILESC[C@@H]1CC[C@@H](C)N1C(=O)CBr
InChIInChI=1S/C8H14BrNO/c1-6-3-4-7(2)10(6)8(11)5-9/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyUQZVNTZQPMYZPS-RNFRBKRXSA-N
XLogP1.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone (CID 45080682) is 2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone is C[C@@H]1CC[C@@H](C)N1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone?
The InChIKey is UQZVNTZQPMYZPS-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H14BrNO/c1-6-3-4-7(2)10(6)8(11)5-9/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of 2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone?
2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone has a molecular weight of 220.11 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 45080682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).