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

C33H37FN2O7 — CID 54033067

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

(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 54033067) has the molecular formula C33H37FN2O7 and a molecular weight of 592.66 g/mol. Its IUPAC name is (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54033067
• Molecular Formula: C33H37FN2O7
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.26
• IUPAC Name: (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
• SMILES: CCc1cc(C)cc(CC)c1NC(=O)CN1C[C@H](c2cc(F)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCCO)cc1
• InChI: InChI=1S/C33H37FN2O7/c1-4-20-12-19(3)13-21(5-2)30(20)35-28(38)17-36-16-25(23-14-26(34)32-27(15-23)42-18-43-32)29(33(39)40)31(36)22-6-8-24(9-7-22)41-11-10-37/h6-9,12-15,25,29,31,37H,4-5,10-11,16-18H2,1-3H3,(H,35,38)(H,39,40)/t25-,29?,31+/m1/s1
• InChIKey: LGZPOCRKDVUVSK-HNFXZRIFSA-N
• XLogP: 4.84
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxylic acid (CID 54033067) is (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxylic acid.

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

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

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

The InChIKey is LGZPOCRKDVUVSK-HNFXZRIFSA-N. The full InChI is InChI=1S/C33H37FN2O7/c1-4-20-12-19(3)13-21(5-2)30(20)35-28(38)17-36-16-25(23-14-26(34)32-27(15-23)42-18-43-32)29(33(39)40)31(36)22-6-8-24(9-7-22)41-11-10-37/h6-9,12-15,25,29,31,37H,4-5,10-11,16-18H2,1-3H3,(H,35,38)(H,39,40)/t25-,29?,31+/m1/s1.

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

(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 592.66 g/mol, XLogP of 4.84, 11 rotatable bonds, 3 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-methylanilino)-2-oxoethyl]-4-(7-fluoro-1,3-benzodioxol-5-yl)-2-[4-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54033067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).