tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate

C31H32Cl2F2N2O3 — CID 67296927

About tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate

tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate (PubChem CID 67296927) has the molecular formula C31H32Cl2F2N2O3 and a molecular weight of 589.51 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate
• PubChem CID: 67296927
• Molecular Formula: C31H32Cl2F2N2O3
• Molecular Weight: 589.51 g/mol
• Exact Mass: 588.18
• IUPAC Name: tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate
• SMILES: Cc1ccc(C(C)(C)CC2NC(C(=O)OC(C)(C)C)C(c3cccc(Cl)c3F)C2(C#N)c2ccc(Cl)cc2F)o1
• InChI: InChI=1S/C31H32Cl2F2N2O3/c1-17-10-13-24(39-17)30(5,6)15-23-31(16-36,20-12-11-18(32)14-22(20)34)25(19-8-7-9-21(33)26(19)35)27(37-23)28(38)40-29(2,3)4/h7-14,23,25,27,37H,15H2,1-6H3
• InChIKey: VZIQOCKMOWWQJJ-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 75.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.51
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate (CID 67296927) is tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate is Cc1ccc(C(C)(C)CC2NC(C(=O)OC(C)(C)C)C(c3cccc(Cl)c3F)C2(C#N)c2ccc(Cl)cc2F)o1.

What is the InChIKey of tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate?

The InChIKey is VZIQOCKMOWWQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2F2N2O3/c1-17-10-13-24(39-17)30(5,6)15-23-31(16-36,20-12-11-18(32)14-22(20)34)25(19-8-7-9-21(33)26(19)35)27(37-23)28(38)40-29(2,3)4/h7-14,23,25,27,37H,15H2,1-6H3.

What are the key properties of tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate?

tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate has a molecular weight of 589.51 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67296927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).