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

C30H41N3O6 — CID 6696878

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

tert-butyl (2S)-1-[[(2S,4S,6R)-2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 6696878) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is tert-butyl (2S)-1-[[(2S,4S,6R)-2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[[(2S,4S,6R)-2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 6696878
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: tert-butyl (2S)-1-[[(2S,4S,6R)-2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: CCNC(=O)Nc1cccc([C@@H]2O[C@H](CN3CCC[C@H]3C(=O)OC(C)(C)C)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C30H41N3O6/c1-5-31-29(36)32-23-9-6-8-22(16-23)28-37-24(17-26(38-28)21-13-11-20(19-34)12-14-21)18-33-15-7-10-25(33)27(35)39-30(2,3)4/h6,8-9,11-14,16,24-26,28,34H,5,7,10,15,17-19H2,1-4H3,(H2,31,32,36)/t24-,25-,26+,28+/m0/s1
• InChIKey: FULXVDVEXUHDGG-WDTRASESSA-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 (2S)-1-[[(2S,4S,6R)-2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-[[(2S,4S,6R)-2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 6696878) is tert-butyl (2S)-1-[[(2S,4S,6R)-2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-1-[[(2S,4S,6R)-2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CCNC(=O)Nc1cccc([C@@H]2O[C@H](CN3CCC[C@H]3C(=O)OC(C)(C)C)C[C@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is FULXVDVEXUHDGG-WDTRASESSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-5-31-29(36)32-23-9-6-8-22(16-23)28-37-24(17-26(38-28)21-13-11-20(19-34)12-14-21)18-33-15-7-10-25(33)27(35)39-30(2,3)4/h6,8-9,11-14,16,24-26,28,34H,5,7,10,15,17-19H2,1-4H3,(H2,31,32,36)/t24-,25-,26+,28+/m0/s1.

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

tert-butyl (2S)-1-[[(2S,4S,6R)-2-[3-(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 (2S)-1-[[(2S,4S,6R)-2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6696878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).