ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C26H33N3O6 — CID 94082975

About ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 94082975) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 94082975
• Molecular Formula: C26H33N3O6
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.24
• IUPAC Name: ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)c1C
• InChI: InChI=1S/C26H33N3O6/c1-4-33-26(32)24-16(2)20(17(3)28-24)8-10-23(30)29-11-5-6-19(14-29)25(31)27-13-18-7-9-21-22(12-18)35-15-34-21/h7,9,12,19,28H,4-6,8,10-11,13-15H2,1-3H3,(H,27,31)/t19-/m1/s1
• InChIKey: IDNMVNYASFZYLS-LJQANCHMSA-N
• XLogP: 3.02
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 94082975) is ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)c1C.

What is the InChIKey of ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is IDNMVNYASFZYLS-LJQANCHMSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-4-33-26(32)24-16(2)20(17(3)28-24)8-10-23(30)29-11-5-6-19(14-29)25(31)27-13-18-7-9-21-22(12-18)35-15-34-21/h7,9,12,19,28H,4-6,8,10-11,13-15H2,1-3H3,(H,27,31)/t19-/m1/s1.

What are the key properties of ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 94082975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).