(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid

C31H41FN2O4 — CID 11827489

About (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid

(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 11827489) has the molecular formula C31H41FN2O4 and a molecular weight of 524.68 g/mol. Its IUPAC name is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 11827489
• Molecular Formula: C31H41FN2O4
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.31
• IUPAC Name: (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CC)c(F)c1
• InChI: InChI=1S/C31H41FN2O4/c1-4-7-14-33(15-8-5-2)28(35)20-34-19-25(22-11-12-27-23(17-22)13-16-38-27)29(31(36)37)30(34)24-10-9-21(6-3)26(32)18-24/h9-12,17-18,25,29-30H,4-8,13-16,19-20H2,1-3H3,(H,36,37)/t25-,29-,30+/m1/s1
• InChIKey: SVAMJINLNAHCIL-RKJPZGCHSA-N
• XLogP: 5.59
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 11827489) is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CC)c(F)c1.

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

The InChIKey is SVAMJINLNAHCIL-RKJPZGCHSA-N. The full InChI is InChI=1S/C31H41FN2O4/c1-4-7-14-33(15-8-5-2)28(35)20-34-19-25(22-11-12-27-23(17-22)13-16-38-27)29(31(36)37)30(34)24-10-9-21(6-3)26(32)18-24/h9-12,17-18,25,29-30H,4-8,13-16,19-20H2,1-3H3,(H,36,37)/t25-,29-,30+/m1/s1.

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

(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 524.68 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 11827489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).