ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane

C34H50N2O6 — CID 142120457

About ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane

ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane (PubChem CID 142120457) has the molecular formula C34H50N2O6 and a molecular weight of 582.78 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane.

Molecular Properties

• Compound Name: ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
• PubChem CID: 142120457
• Molecular Formula: C34H50N2O6
• Molecular Weight: 582.78 g/mol
• Exact Mass: 582.37
• IUPAC Name: ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
• SMILES: CCC.CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)OCC)C1c1ccc(OC)cc1
• InChI: InChI=1S/C31H42N2O6.C3H8/c1-5-8-16-32(17-9-6-2)28(34)20-33-19-25(23-12-15-26-27(18-23)39-21-38-26)29(31(35)37-7-3)30(33)22-10-13-24(36-4)14-11-22;1-3-2/h10-15,18,25,29-30H,5-9,16-17,19-21H2,1-4H3;3H2,1-2H3
• InChIKey: ZPFTZSZOFPDHRM-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.78
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane?

The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane (CID 142120457) is ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane.

What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane?

The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane is CCC.CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)OCC)C1c1ccc(OC)cc1.

What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane?

The InChIKey is ZPFTZSZOFPDHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O6.C3H8/c1-5-8-16-32(17-9-6-2)28(34)20-33-19-25(23-12-15-26-27(18-23)39-21-38-26)29(31(35)37-7-3)30(33)22-10-13-24(36-4)14-11-22;1-3-2/h10-15,18,25,29-30H,5-9,16-17,19-21H2,1-4H3;3H2,1-2H3.

What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane?

ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane has a molecular weight of 582.78 g/mol, XLogP of 6.59, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane is sourced from PubChem (CID 142120457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).