1-[(2S,4S)-4-bromo-1-methylpyrrolidin-2-yl]ethanone

C7H12BrNO — CID 59055293

IUPAC1-[(2S,4S)-4-bromo-1-methylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H](Br)CN1C
InChIInChI=1S/C7H12BrNO/c1-5(10)7-3-6(8)4-9(7)2/h6-7H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyCRPIACXAKMRANE-BQBZGAKWSA-N
MW206.08 g/mol
LogP1.04
Rot. Bonds1

About 1-[(2S,4S)-4-bromo-1-methylpyrrolidin-2-yl]ethanone

1-[(2S,4S)-4-bromo-1-methylpyrrolidin-2-yl]ethanone (PubChem CID 59055293) has the molecular formula C7H12BrNO and a molecular weight of 206.08 g/mol. Its IUPAC name is 1-[(2S,4S)-4-bromo-1-methylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-bromo-1-methylpyrrolidin-2-yl]ethanone
PubChem CID59055293
Molecular FormulaC7H12BrNO
Molecular Weight206.08 g/mol
Exact Mass205.01
IUPAC Name1-[(2S,4S)-4-bromo-1-methylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H](Br)CN1C
InChIInChI=1S/C7H12BrNO/c1-5(10)7-3-6(8)4-9(7)2/h6-7H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyCRPIACXAKMRANE-BQBZGAKWSA-N
XLogP1.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.08
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(2S,4S)-4-bromo-1-methylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,4S)-4-bromo-1-methylpyrrolidin-2-yl]ethanone (CID 59055293) is 1-[(2S,4S)-4-bromo-1-methylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-4-bromo-1-methylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4S)-4-bromo-1-methylpyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1C[C@H](Br)CN1C.
What is the InChIKey of 1-[(2S,4S)-4-bromo-1-methylpyrrolidin-2-yl]ethanone?
The InChIKey is CRPIACXAKMRANE-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H12BrNO/c1-5(10)7-3-6(8)4-9(7)2/h6-7H,3-4H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-bromo-1-methylpyrrolidin-2-yl]ethanone?
1-[(2S,4S)-4-bromo-1-methylpyrrolidin-2-yl]ethanone has a molecular weight of 206.08 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-bromo-1-methylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 59055293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).