tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate

C28H28N4O5 — CID 118043220

About tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate

tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 118043220) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate
• PubChem CID: 118043220
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(C(N)=O)c(Oc3ccc(Oc4cccc(C#N)c4)cc3)n2)C1
• InChI: InChI=1S/C28H28N4O5/c1-28(2,3)37-27(34)32-14-13-19(17-32)24-12-11-23(25(30)33)26(31-24)36-21-9-7-20(8-10-21)35-22-6-4-5-18(15-22)16-29/h4-12,15,19H,13-14,17H2,1-3H3,(H2,30,33)
• InChIKey: ARFYLUOGIZZTDR-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 127.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate (CID 118043220) is tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(C(N)=O)c(Oc3ccc(Oc4cccc(C#N)c4)cc3)n2)C1.

What is the InChIKey of tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate?

The InChIKey is ARFYLUOGIZZTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-28(2,3)37-27(34)32-14-13-19(17-32)24-12-11-23(25(30)33)26(31-24)36-21-9-7-20(8-10-21)35-22-6-4-5-18(15-22)16-29/h4-12,15,19H,13-14,17H2,1-3H3,(H2,30,33).

What are the key properties of tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 500.56 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118043220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).