1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone

C7H11BBrNO2 — CID 59895169

IUPAC1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC(Br)CN1CB=O
InChIInChI=1S/C7H11BBrNO2/c1-5(11)7-2-6(9)3-10(7)4-8-12/h6-7H,2-4H2,1H3/t6?,7-/m0/s1
InChIKeyVZJKZYCINYSMQF-MLWJPKLSSA-N
MW231.89 g/mol
LogP0.42
Rot. Bonds3

About 1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone

1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone (PubChem CID 59895169) has the molecular formula C7H11BBrNO2 and a molecular weight of 231.89 g/mol. Its IUPAC name is 1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone
PubChem CID59895169
Molecular FormulaC7H11BBrNO2
Molecular Weight231.89 g/mol
Exact Mass231.01
IUPAC Name1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC(Br)CN1CB=O
InChIInChI=1S/C7H11BBrNO2/c1-5(11)7-2-6(9)3-10(7)4-8-12/h6-7H,2-4H2,1H3/t6?,7-/m0/s1
InChIKeyVZJKZYCINYSMQF-MLWJPKLSSA-N
XLogP0.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.89
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone
CID 59895144
1-[(2S)-4-(2-hydroxyethoxy)-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone
CID 59895215
ethane;1-[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]ethanone
CID 176567903
1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone
CID 86034685
1-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]ethanone
CID 59918461
1-[(2S)-1,4-dimethylpyrrolidin-2-yl]ethanone
CID 59902800
1-(1-propan-2-ylaziridin-2-yl)ethanone
CID 160809757
1-[(2R,4R)-4-amino-1-methylpyrrolidin-2-yl]ethanone
CID 70192630
1-(1-acetyl-4-hydroxypyrrolidin-2-yl)ethanone
CID 20687038
1-[(2R,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]ethanone
CID 58595355
1-[(2S,4R)-4-amino-1-propan-2-ylpyrrolidin-2-yl]ethanone
CID 170366301
1-(1-methyl-4-methylsulfanylpyrrolidin-2-yl)ethanone
CID 20660431

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone (CID 59895169) is 1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1CC(Br)CN1CB=O.
What is the InChIKey of 1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone?
The InChIKey is VZJKZYCINYSMQF-MLWJPKLSSA-N. The full InChI is InChI=1S/C7H11BBrNO2/c1-5(11)7-2-6(9)3-10(7)4-8-12/h6-7H,2-4H2,1H3/t6?,7-/m0/s1.
What are the key properties of 1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone?
1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone has a molecular weight of 231.89 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 59895169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).