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

C28H34F2N2O5 — CID 11071347

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 11071347) has the molecular formula C28H34F2N2O5 and a molecular weight of 516.59 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 11071347
• Molecular Formula: C28H34F2N2O5
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.24
• IUPAC Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(F)c(F)c1
• InChI: InChI=1S/C28H34F2N2O5/c1-3-5-11-31(12-6-4-2)25(33)16-32-15-20(18-8-10-23-24(14-18)37-17-36-23)26(28(34)35)27(32)19-7-9-21(29)22(30)13-19/h7-10,13-14,20,26-27H,3-6,11-12,15-17H2,1-2H3,(H,34,35)/t20-,26-,27+/m1/s1
• InChIKey: HZYXDFYJDODHTN-UIFDUCBYSA-N
• XLogP: 4.96
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid (CID 11071347) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(F)c(F)c1.

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

The InChIKey is HZYXDFYJDODHTN-UIFDUCBYSA-N. The full InChI is InChI=1S/C28H34F2N2O5/c1-3-5-11-31(12-6-4-2)25(33)16-32-15-20(18-8-10-23-24(14-18)37-17-36-23)26(28(34)35)27(32)19-7-9-21(29)22(30)13-19/h7-10,13-14,20,26-27H,3-6,11-12,15-17H2,1-2H3,(H,34,35)/t20-,26-,27+/m1/s1.

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 516.59 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 11071347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).