(2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

C20H18BrF2NO4 — CID 55999563

IUPAC(2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1ccc(F)cc1Br)C1CC(O)CN1C(=O)Cc1ccccc1F
InChIInChI=1S/C20H18BrF2NO4/c21-16-8-14(22)6-5-13(16)11-28-20(27)18-9-15(25)10-24(18)19(26)7-12-3-1-2-4-17(12)23/h1-6,8,15,18,25H,7,9-11H2
InChIKeyQAEKMTZMRIINHX-UHFFFAOYSA-N
MW454.27 g/mol
LogP2.97
Rot. Bonds5

About (2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

(2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55999563) has the molecular formula C20H18BrF2NO4 and a molecular weight of 454.27 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55999563
Molecular FormulaC20H18BrF2NO4
Molecular Weight454.27 g/mol
Exact Mass453.04
IUPAC Name(2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1ccc(F)cc1Br)C1CC(O)CN1C(=O)Cc1ccccc1F
InChIInChI=1S/C20H18BrF2NO4/c21-16-8-14(22)6-5-13(16)11-28-20(27)18-9-15(25)10-24(18)19(26)7-12-3-1-2-4-17(12)23/h1-6,8,15,18,25H,7,9-11H2
InChIKeyQAEKMTZMRIINHX-UHFFFAOYSA-N
XLogP2.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 55999563) is (2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is O=C(OCc1ccc(F)cc1Br)C1CC(O)CN1C(=O)Cc1ccccc1F.
What is the InChIKey of (2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is QAEKMTZMRIINHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2NO4/c21-16-8-14(22)6-5-13(16)11-28-20(27)18-9-15(25)10-24(18)19(26)7-12-3-1-2-4-17(12)23/h1-6,8,15,18,25H,7,9-11H2.
What are the key properties of (2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
(2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 454.27 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55999563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).