(3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride

C11H8BrClFNO2 — CID 94075852

IUPAC(3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)[C@H]1CC(=O)N(c2ccc(Br)cc2F)C1
InChIInChI=1S/C11H8BrClFNO2/c12-7-1-2-9(8(14)4-7)15-5-6(11(13)17)3-10(15)16/h1-2,4,6H,3,5H2/t6-/m0/s1
InChIKeyBKBSITNUZZAQEQ-LURJTMIESA-N
MW320.55 g/mol
LogP2.71
Rot. Bonds2

About (3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride

(3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 94075852) has the molecular formula C11H8BrClFNO2 and a molecular weight of 320.55 g/mol. Its IUPAC name is (3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name(3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID94075852
Molecular FormulaC11H8BrClFNO2
Molecular Weight320.55 g/mol
Exact Mass318.94
IUPAC Name(3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)[C@H]1CC(=O)N(c2ccc(Br)cc2F)C1
InChIInChI=1S/C11H8BrClFNO2/c12-7-1-2-9(8(14)4-7)15-5-6(11(13)17)3-10(15)16/h1-2,4,6H,3,5H2/t6-/m0/s1
InChIKeyBKBSITNUZZAQEQ-LURJTMIESA-N
XLogP2.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.55
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-4-bromophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691824
1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 132593404
1-(4-bromo-2,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697577
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873905
N-(4-bromo-2-fluorophenyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17152054
4-chloro-1-(2,4-difluorophenyl)pyrrolidin-2-one
CID 168689348
N-(4-bromo-2-fluorophenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120342
1-(4-bromo-2-hydroxyphenyl)-4-chloropyrrolidin-2-one
CID 168689299
1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697672
(3R)-N-(4-bromo-2-fluorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 1006550
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55606205
N-(4-bromo-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17225392

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of (3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride (CID 94075852) is (3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for (3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for (3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride is O=C(Cl)[C@H]1CC(=O)N(c2ccc(Br)cc2F)C1.
What is the InChIKey of (3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is BKBSITNUZZAQEQ-LURJTMIESA-N. The full InChI is InChI=1S/C11H8BrClFNO2/c12-7-1-2-9(8(14)4-7)15-5-6(11(13)17)3-10(15)16/h1-2,4,6H,3,5H2/t6-/m0/s1.
What are the key properties of (3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride?
(3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 320.55 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 94075852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).