(3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid

C24H27ClFNO4 — CID 130408110

About (3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid

(3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid (PubChem CID 130408110) has the molecular formula C24H27ClFNO4 and a molecular weight of 447.93 g/mol. Its IUPAC name is (3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid
• PubChem CID: 130408110
• Molecular Formula: C24H27ClFNO4
• Molecular Weight: 447.93 g/mol
• Exact Mass: 447.16
• IUPAC Name: (3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid
• SMILES: CC(C)(C)C1[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)N(C(=O)O)C(=O)[C@]1(C)CO
• InChI: InChI=1S/C24H27ClFNO4/c1-23(2,3)20-19(27(22(30)31)21(29)24(20,4)13-28)11-14-5-7-15(8-6-14)17-12-16(25)9-10-18(17)26/h5-10,12,19-20,28H,11,13H2,1-4H3,(H,30,31)/t19-,20?,24-/m1/s1
• InChIKey: LIIPOIMYHPFGHH-XARDSYGASA-N
• XLogP: 5.24
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.93
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid?

The IUPAC name of (3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid (CID 130408110) is (3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid?

The canonical SMILES for (3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)N(C(=O)O)C(=O)[C@]1(C)CO.

What is the InChIKey of (3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid?

The InChIKey is LIIPOIMYHPFGHH-XARDSYGASA-N. The full InChI is InChI=1S/C24H27ClFNO4/c1-23(2,3)20-19(27(22(30)31)21(29)24(20,4)13-28)11-14-5-7-15(8-6-14)17-12-16(25)9-10-18(17)26/h5-10,12,19-20,28H,11,13H2,1-4H3,(H,30,31)/t19-,20?,24-/m1/s1.

What are the key properties of (3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid?

(3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid has a molecular weight of 447.93 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 130408110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).