ethyl (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate

C33H38N2O8 — CID 69423009

About ethyl (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate

ethyl (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 69423009) has the molecular formula C33H38N2O8 and a molecular weight of 590.67 g/mol. Its IUPAC name is ethyl (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
• PubChem CID: 69423009
• Molecular Formula: C33H38N2O8
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.26
• IUPAC Name: ethyl (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1C(c2ccc3c(c2)OCO3)CN(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C33H38N2O8/c1-6-41-33(37)31-25(23-10-14-27-29(16-23)43-20-42-27)18-35(32(31)22-8-11-24(38-3)12-9-22)19-30(36)34(2)17-21-7-13-26(39-4)28(15-21)40-5/h7-16,25,31-32H,6,17-20H2,1-5H3/t25?,31-,32+/m0/s1
• InChIKey: AFTLRHAVRSNROQ-JZPFNFMMSA-N
• XLogP: 4.42
• TPSA: 96.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?

The IUPAC name of ethyl (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate (CID 69423009) is ethyl (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate.

What is the SMILES notation for ethyl (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?

The canonical SMILES for ethyl (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1C(c2ccc3c(c2)OCO3)CN(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)[C@@H]1c1ccc(OC)cc1.

What is the InChIKey of ethyl (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?

The InChIKey is AFTLRHAVRSNROQ-JZPFNFMMSA-N. The full InChI is InChI=1S/C33H38N2O8/c1-6-41-33(37)31-25(23-10-14-27-29(16-23)43-20-42-27)18-35(32(31)22-8-11-24(38-3)12-9-22)19-30(36)34(2)17-21-7-13-26(39-4)28(15-21)40-5/h7-16,25,31-32H,6,17-20H2,1-5H3/t25?,31-,32+/m0/s1.

What are the key properties of ethyl (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?

ethyl (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 590.67 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 69423009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).