(2S,3S,4R)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid

C31H41FN2O5 — CID 102023895

About (2S,3S,4R)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid

(2S,3S,4R)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 102023895) has the molecular formula C31H41FN2O5 and a molecular weight of 540.68 g/mol. Its IUPAC name is (2S,3S,4R)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 102023895
• Molecular Formula: C31H41FN2O5
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.30
• IUPAC Name: (2S,3S,4R)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCCO3)[C@H](C(=O)O)[C@H]1c1ccc(CC)c(F)c1
• InChI: InChI=1S/C31H41FN2O5/c1-4-7-13-33(14-8-5-2)28(35)20-34-19-24(22-11-12-26-27(18-22)39-16-15-38-26)29(31(36)37)30(34)23-10-9-21(6-3)25(32)17-23/h9-12,17-18,24,29-30H,4-8,13-16,19-20H2,1-3H3,(H,36,37)/t24-,29-,30+/m0/s1
• InChIKey: NRDKXLWFPVYSKL-QZFRTWIZSA-N
• XLogP: 5.43
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3S,4R)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 102023895) is (2S,3S,4R)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3S,4R)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3S,4R)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCCO3)[C@H](C(=O)O)[C@H]1c1ccc(CC)c(F)c1.

What is the InChIKey of (2S,3S,4R)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid?

The InChIKey is NRDKXLWFPVYSKL-QZFRTWIZSA-N. The full InChI is InChI=1S/C31H41FN2O5/c1-4-7-13-33(14-8-5-2)28(35)20-34-19-24(22-11-12-26-27(18-22)39-16-15-38-26)29(31(36)37)30(34)23-10-9-21(6-3)25(32)17-23/h9-12,17-18,24,29-30H,4-8,13-16,19-20H2,1-3H3,(H,36,37)/t24-,29-,30+/m0/s1.

What are the key properties of (2S,3S,4R)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid?

(2S,3S,4R)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 540.68 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102023895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).