methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H31N2O5+ — CID 11933952

About methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 11933952) has the molecular formula C23H31N2O5+ and a molecular weight of 415.51 g/mol. Its IUPAC name is methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 11933952
• Molecular Formula: C23H31N2O5+
• Molecular Weight: 415.51 g/mol
• Exact Mass: 415.22
• IUPAC Name: methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+]2CCC[C@@H]2c2cc(OC)ccc2OC)c1C
• InChI: InChI=1S/C23H30N2O5/c1-13-20(23(27)30-6)14(2)24-21(13)22(26)15(3)25-11-7-8-18(25)17-12-16(28-4)9-10-19(17)29-5/h9-10,12,15,18,24H,7-8,11H2,1-6H3/p+1/t15-,18-/m1/s1
• InChIKey: BZSZBBSWUOWWBZ-CRAIPNDOSA-O
• XLogP: 2.43
• TPSA: 82.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.51
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 11933952) is methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+]2CCC[C@@H]2c2cc(OC)ccc2OC)c1C.

What is the InChIKey of methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is BZSZBBSWUOWWBZ-CRAIPNDOSA-O. The full InChI is InChI=1S/C23H30N2O5/c1-13-20(23(27)30-6)14(2)24-21(13)22(26)15(3)25-11-7-8-18(25)17-12-16(28-4)9-10-19(17)29-5/h9-10,12,15,18,24H,7-8,11H2,1-6H3/p+1/t15-,18-/m1/s1.

What are the key properties of methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2R)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 11933952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).