5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid

C20H19ClFNO4 — CID 130447043

IUPAC5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid
SMILESCC1(CO)CC(Cc2ccc(-c3cc(Cl)ccc3F)cc2)N(C(=O)O)C1=O
InChIInChI=1S/C20H19ClFNO4/c1-20(11-24)10-15(23(18(20)25)19(26)27)8-12-2-4-13(5-3-12)16-9-14(21)6-7-17(16)22/h2-7,9,15,24H,8,10-11H2,1H3,(H,26,27)
InChIKeyOJPXDIYJMLEJSZ-UHFFFAOYSA-N
MW391.83 g/mol
LogP3.97
Rot. Bonds4

About 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid

5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid (PubChem CID 130447043) has the molecular formula C20H19ClFNO4 and a molecular weight of 391.83 g/mol. Its IUPAC name is 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid
PubChem CID130447043
Molecular FormulaC20H19ClFNO4
Molecular Weight391.83 g/mol
Exact Mass391.10
IUPAC Name5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid
SMILESCC1(CO)CC(Cc2ccc(-c3cc(Cl)ccc3F)cc2)N(C(=O)O)C1=O
InChIInChI=1S/C20H19ClFNO4/c1-20(11-24)10-15(23(18(20)25)19(26)27)8-12-2-4-13(5-3-12)16-9-14(21)6-7-17(16)22/h2-7,9,15,24H,8,10-11H2,1H3,(H,26,27)
InChIKeyOJPXDIYJMLEJSZ-UHFFFAOYSA-N
XLogP3.97
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid 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 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid?
The IUPAC name of 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid (CID 130447043) is 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid.
What is the SMILES notation for 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid?
The canonical SMILES for 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid is CC1(CO)CC(Cc2ccc(-c3cc(Cl)ccc3F)cc2)N(C(=O)O)C1=O.
What is the InChIKey of 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid?
The InChIKey is OJPXDIYJMLEJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO4/c1-20(11-24)10-15(23(18(20)25)19(26)27)8-12-2-4-13(5-3-12)16-9-14(21)6-7-17(16)22/h2-7,9,15,24H,8,10-11H2,1H3,(H,26,27).
What are the key properties of 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid?
5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid has a molecular weight of 391.83 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 130447043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).