(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

C29H35F3N2O5 — CID 102023889

About (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 102023889) has the molecular formula C29H35F3N2O5 and a molecular weight of 548.60 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 102023889
• Molecular Formula: C29H35F3N2O5
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.25
• IUPAC Name: (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H35F3N2O5/c1-3-5-13-33(14-6-4-2)25(35)17-34-16-22(20-9-12-23-24(15-20)39-18-38-23)26(28(36)37)27(34)19-7-10-21(11-8-19)29(30,31)32/h7-12,15,22,26-27H,3-6,13-14,16-18H2,1-2H3,(H,36,37)/t22-,26-,27+/m0/s1
• InChIKey: PPJNKTSDNBTUGH-WDDWZANVSA-N
• XLogP: 5.70
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 102023889) is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?

The InChIKey is PPJNKTSDNBTUGH-WDDWZANVSA-N. The full InChI is InChI=1S/C29H35F3N2O5/c1-3-5-13-33(14-6-4-2)25(35)17-34-16-22(20-9-12-23-24(15-20)39-18-38-23)26(28(36)37)27(34)19-7-10-21(11-8-19)29(30,31)32/h7-12,15,22,26-27H,3-6,13-14,16-18H2,1-2H3,(H,36,37)/t22-,26-,27+/m0/s1.

What are the key properties of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 548.60 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102023889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).