(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

C34H39F2N3O6 — CID 54270606

About (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 54270606) has the molecular formula C34H39F2N3O6 and a molecular weight of 623.70 g/mol. Its IUPAC name is (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54270606
• Molecular Formula: C34H39F2N3O6
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.28
• IUPAC Name: (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2cc(F)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCCN(C)C)cc1
• InChI: InChI=1S/C34H39F2N3O6/c1-5-20-13-24(35)14-21(6-2)31(20)37-29(40)18-39-17-26(23-15-27(36)33-28(16-23)44-19-45-33)30(34(41)42)32(39)22-7-9-25(10-8-22)43-12-11-38(3)4/h7-10,13-16,26,30,32H,5-6,11-12,17-19H2,1-4H3,(H,37,40)(H,41,42)/t26-,30?,32+/m1/s1
• InChIKey: RJVLAOMCVULNDE-TULMOROLSA-N
• XLogP: 5.24
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 54270606) is (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is CCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2cc(F)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCCN(C)C)cc1.

What is the InChIKey of (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The InChIKey is RJVLAOMCVULNDE-TULMOROLSA-N. The full InChI is InChI=1S/C34H39F2N3O6/c1-5-20-13-24(35)14-21(6-2)31(20)37-29(40)18-39-17-26(23-15-27(36)33-28(16-23)44-19-45-33)30(34(41)42)32(39)22-7-9-25(10-8-22)43-12-11-38(3)4/h7-10,13-16,26,30,32H,5-6,11-12,17-19H2,1-4H3,(H,37,40)(H,41,42)/t26-,30?,32+/m1/s1.

What are the key properties of (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 623.70 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54270606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).