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

C16H17BrFNO4 — CID 88733652

IUPAC[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(C(=O)OC(=O)[C@@H]1CCCN1)C(Br)C(=O)c1cccc(F)c1
InChIInChI=1S/C16H17BrFNO4/c1-9(15(21)23-16(22)12-6-3-7-19-12)13(17)14(20)10-4-2-5-11(18)8-10/h2,4-5,8-9,12-13,19H,3,6-7H2,1H3/t9?,12-,13?/m0/s1
InChIKeyTVIKPNJVXRADHN-YHECAPGISA-N
MW386.22 g/mol
LogP2.23
Rot. Bonds5

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

[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88733652) has the molecular formula C16H17BrFNO4 and a molecular weight of 386.22 g/mol. Its IUPAC name is [3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88733652
Molecular FormulaC16H17BrFNO4
Molecular Weight386.22 g/mol
Exact Mass385.03
IUPAC Name[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(C(=O)OC(=O)[C@@H]1CCCN1)C(Br)C(=O)c1cccc(F)c1
InChIInChI=1S/C16H17BrFNO4/c1-9(15(21)23-16(22)12-6-3-7-19-12)13(17)14(20)10-4-2-5-11(18)8-10/h2,4-5,8-9,12-13,19H,3,6-7H2,1H3/t9?,12-,13?/m0/s1
InChIKeyTVIKPNJVXRADHN-YHECAPGISA-N
XLogP2.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 52.23
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-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88733652) is [3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is CC(C(=O)OC(=O)[C@@H]1CCCN1)C(Br)C(=O)c1cccc(F)c1.
What is the InChIKey of [3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is TVIKPNJVXRADHN-YHECAPGISA-N. The full InChI is InChI=1S/C16H17BrFNO4/c1-9(15(21)23-16(22)12-6-3-7-19-12)13(17)14(20)10-4-2-5-11(18)8-10/h2,4-5,8-9,12-13,19H,3,6-7H2,1H3/t9?,12-,13?/m0/s1.
What are the key properties of [3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 386.22 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88733652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).