[3-bromo-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate

C15H15BrFNO4 — CID 88734531

IUPAC[3-bromo-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CC(Br)C(=O)c1ccc(F)cc1)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C15H15BrFNO4/c16-11(14(20)9-3-5-10(17)6-4-9)8-13(19)22-15(21)12-2-1-7-18-12/h3-6,11-12,18H,1-2,7-8H2/t11?,12-/m0/s1
InChIKeyWMQBMIWLNLDRMC-KIYNQFGBSA-N
MW372.19 g/mol
LogP1.98
Rot. Bonds5

About [3-bromo-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate

[3-bromo-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88734531) has the molecular formula C15H15BrFNO4 and a molecular weight of 372.19 g/mol. Its IUPAC name is [3-bromo-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-bromo-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88734531
Molecular FormulaC15H15BrFNO4
Molecular Weight372.19 g/mol
Exact Mass371.02
IUPAC Name[3-bromo-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CC(Br)C(=O)c1ccc(F)cc1)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C15H15BrFNO4/c16-11(14(20)9-3-5-10(17)6-4-9)8-13(19)22-15(21)12-2-1-7-18-12/h3-6,11-12,18H,1-2,7-8H2/t11?,12-/m0/s1
InChIKeyWMQBMIWLNLDRMC-KIYNQFGBSA-N
XLogP1.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [3-bromo-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88734531) is [3-bromo-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-bromo-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [3-bromo-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is O=C(CC(Br)C(=O)c1ccc(F)cc1)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [3-bromo-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is WMQBMIWLNLDRMC-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H15BrFNO4/c16-11(14(20)9-3-5-10(17)6-4-9)8-13(19)22-15(21)12-2-1-7-18-12/h3-6,11-12,18H,1-2,7-8H2/t11?,12-/m0/s1.
What are the key properties of [3-bromo-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
[3-bromo-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 372.19 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88734531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).