ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate

C21H26N2O6 — CID 7616664

About ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate

ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 7616664) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
• PubChem CID: 7616664
• Molecular Formula: C21H26N2O6
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.18
• IUPAC Name: ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N[C@@H](C)COC)c1-c1ccc(OC)cc1
• InChI: InChI=1S/C21H26N2O6/c1-6-29-21(26)16-13(3)23-18(19(24)20(25)22-12(2)11-27-4)17(16)14-7-9-15(28-5)10-8-14/h7-10,12,23H,6,11H2,1-5H3,(H,22,25)/t12-/m0/s1
• InChIKey: MOMIGNGKMXFZPQ-LBPRGKRZSA-N
• XLogP: 2.51
• TPSA: 106.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate (CID 7616664) is ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N[C@@H](C)COC)c1-c1ccc(OC)cc1.

What is the InChIKey of ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate?

The InChIKey is MOMIGNGKMXFZPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-6-29-21(26)16-13(3)23-18(19(24)20(25)22-12(2)11-27-4)17(16)14-7-9-15(28-5)10-8-14/h7-10,12,23H,6,11H2,1-5H3,(H,22,25)/t12-/m0/s1.

What are the key properties of ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate?

ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).