ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate

C24H28N2O4 — CID 10454142

About ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate

ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate (PubChem CID 10454142) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
• PubChem CID: 10454142
• Molecular Formula: C24H28N2O4
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.20
• IUPAC Name: ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
• SMILES: CCOC(=O)C(Cc1cc2ccc(CN)cc2o1)c1ccc(O[C@H]2CCNC2)cc1
• InChI: InChI=1S/C24H28N2O4/c1-2-28-24(27)22(13-21-12-18-4-3-16(14-25)11-23(18)30-21)17-5-7-19(8-6-17)29-20-9-10-26-15-20/h3-8,11-12,20,22,26H,2,9-10,13-15,25H2,1H3/t20-,22?/m0/s1
• InChIKey: RCMBLEFHWJIOKL-AIBWNMTMSA-N
• XLogP: 3.52
• TPSA: 86.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate?

The IUPAC name of ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate (CID 10454142) is ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate.

What is the SMILES notation for ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate?

The canonical SMILES for ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate is CCOC(=O)C(Cc1cc2ccc(CN)cc2o1)c1ccc(O[C@H]2CCNC2)cc1.

What is the InChIKey of ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate?

The InChIKey is RCMBLEFHWJIOKL-AIBWNMTMSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-2-28-24(27)22(13-21-12-18-4-3-16(14-25)11-23(18)30-21)17-5-7-19(8-6-17)29-20-9-10-26-15-20/h3-8,11-12,20,22,26H,2,9-10,13-15,25H2,1H3/t20-,22?/m0/s1.

What are the key properties of ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate?

ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate has a molecular weight of 408.50 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate is sourced from PubChem (CID 10454142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).