2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C21H30N2O7 — CID 55401252

About 2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 55401252) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• PubChem CID: 55401252
• Molecular Formula: C21H30N2O7
• Molecular Weight: 422.48 g/mol
• Exact Mass: 422.21
• IUPAC Name: 2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• SMILES: CCOC(=O)C1CCCCN1C(=O)COC(=O)c1[nH]c(C)c(C(=O)OC(C)C)c1C
• InChI: InChI=1S/C21H30N2O7/c1-6-28-19(25)15-9-7-8-10-23(15)16(24)11-29-21(27)18-13(4)17(14(5)22-18)20(26)30-12(2)3/h12,15,22H,6-11H2,1-5H3
• InChIKey: MYVABOLNRNCPKE-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 115.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.48
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?

The IUPAC name of 2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 55401252) is 2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

What is the SMILES notation for 2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?

The canonical SMILES for 2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)C1CCCCN1C(=O)COC(=O)c1[nH]c(C)c(C(=O)OC(C)C)c1C.

What is the InChIKey of 2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?

The InChIKey is MYVABOLNRNCPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-6-28-19(25)15-9-7-8-10-23(15)16(24)11-29-21(27)18-13(4)17(14(5)22-18)20(26)30-12(2)3/h12,15,22H,6-11H2,1-5H3.

What are the key properties of 2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?

2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 422.48 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 55401252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).