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

C30H41N3O6 — CID 5213734

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

tert-butyl 1-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 5213734) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is tert-butyl 1-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 5213734
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: tert-butyl 1-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: CCNC(=O)Nc1ccc(C2OC(CN3CCCC3C(=O)OC(C)(C)C)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C30H41N3O6/c1-5-31-29(36)32-23-14-12-22(13-15-23)28-37-24(17-26(38-28)21-10-8-20(19-34)9-11-21)18-33-16-6-7-25(33)27(35)39-30(2,3)4/h8-15,24-26,28,34H,5-7,16-19H2,1-4H3,(H2,31,32,36)
• InChIKey: BMODWRWZNUZUJK-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 1-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 5213734) is tert-butyl 1-[[2-[4-(ethylcarbamoylamino)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-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl 1-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CCNC(=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-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is BMODWRWZNUZUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-5-31-29(36)32-23-14-12-22(13-15-23)28-37-24(17-26(38-28)21-10-8-20(19-34)9-11-21)18-33-16-6-7-25(33)27(35)39-30(2,3)4/h8-15,24-26,28,34H,5-7,16-19H2,1-4H3,(H2,31,32,36).

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

tert-butyl 1-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 539.67 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 5213734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).