methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H30N2O5 — CID 8515202

About methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8515202) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 8515202
• Molecular Formula: C22H30N2O5
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.22
• IUPAC Name: methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCOc1ccc(CN(C)[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1OC
• InChI: InChI=1S/C22H30N2O5/c1-8-29-17-10-9-16(11-18(17)27-6)12-24(5)15(4)21(25)20-13(2)19(14(3)23-20)22(26)28-7/h9-11,15,23H,8,12H2,1-7H3/t15-/m1/s1
• InChIKey: TTWKJBTWPADITD-OAHLLOKOSA-N
• XLogP: 3.53
• TPSA: 80.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8515202) is methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOc1ccc(CN(C)[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1OC.

What is the InChIKey of methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is TTWKJBTWPADITD-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-8-29-17-10-9-16(11-18(17)27-6)12-24(5)15(4)21(25)20-13(2)19(14(3)23-20)22(26)28-7/h9-11,15,23H,8,12H2,1-7H3/t15-/m1/s1.

What are the key properties of methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8515202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).