tert-butyl 1-[[2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

C32H43N3O8 — CID 5238428

About tert-butyl 1-[[2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

tert-butyl 1-[[2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 5238428) has the molecular formula C32H43N3O8 and a molecular weight of 597.71 g/mol. Its IUPAC name is tert-butyl 1-[[2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 5238428
• Molecular Formula: C32H43N3O8
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.31
• IUPAC Name: tert-butyl 1-[[2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)CNC(=O)Nc1ccc(C2OC(CN3CCCC3C(=O)OC(C)(C)C)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C32H43N3O8/c1-5-40-28(37)18-33-31(39)34-24-14-12-23(13-15-24)30-41-25(17-27(42-30)22-10-8-21(20-36)9-11-22)19-35-16-6-7-26(35)29(38)43-32(2,3)4/h8-15,25-27,30,36H,5-7,16-20H2,1-4H3,(H2,33,34,39)
• InChIKey: PHPDRXBQKWARJB-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl 1-[[2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 5238428) is tert-butyl 1-[[2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[[2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl 1-[[2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CCOC(=O)CNC(=O)Nc1ccc(C2OC(CN3CCCC3C(=O)OC(C)(C)C)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of tert-butyl 1-[[2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is PHPDRXBQKWARJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O8/c1-5-40-28(37)18-33-31(39)34-24-14-12-23(13-15-24)30-41-25(17-27(42-30)22-10-8-21(20-36)9-11-22)19-35-16-6-7-26(35)29(38)43-32(2,3)4/h8-15,25-27,30,36H,5-7,16-20H2,1-4H3,(H2,33,34,39).

What are the key properties of tert-butyl 1-[[2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

tert-butyl 1-[[2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 5238428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).