(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid

C31H42N2O8 — CID 71107003

About (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid

(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 71107003) has the molecular formula C31H42N2O8 and a molecular weight of 570.68 g/mol. Its IUPAC name is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107003
• Molecular Formula: C31H42N2O8
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.29
• IUPAC Name: (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1COc1ccccc1OC
• InChI: InChI=1S/C31H42N2O8/c1-4-6-12-32(13-7-5-2)28(35)17-33-16-23(21-14-22(18-34)30-27(15-21)40-20-41-30)29(31(36)37)24(33)19-39-26-11-9-8-10-25(26)38-3/h8-11,14-15,23-24,29,34H,4-7,12-13,16-20H2,1-3H3,(H,36,37)/t23-,24+,29-/m1/s1
• InChIKey: IGDUNVTVWOMYBZ-UAABGXCFSA-N
• XLogP: 3.89
• TPSA: 118.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid (CID 71107003) is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1COc1ccccc1OC.

What is the InChIKey of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is IGDUNVTVWOMYBZ-UAABGXCFSA-N. The full InChI is InChI=1S/C31H42N2O8/c1-4-6-12-32(13-7-5-2)28(35)17-33-16-23(21-14-22(18-34)30-27(15-21)40-20-41-30)29(31(36)37)24(33)19-39-26-11-9-8-10-25(26)38-3/h8-11,14-15,23-24,29,34H,4-7,12-13,16-20H2,1-3H3,(H,36,37)/t23-,24+,29-/m1/s1.

What are the key properties of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid?

(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 570.68 g/mol, XLogP of 3.89, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).