9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate

C33H41N3O6 — CID 21016604

About 9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate (PubChem CID 21016604) has the molecular formula C33H41N3O6 and a molecular weight of 575.71 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
• PubChem CID: 21016604
• Molecular Formula: C33H41N3O6
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.30
• IUPAC Name: 9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CC(OC(C)(C)C)CN1C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C33H41N3O6/c1-6-12-27(29(37)31(39)34-17-7-2)35-30(38)28-18-21(42-33(3,4)5)19-36(28)32(40)41-20-26-24-15-10-8-13-22(24)23-14-9-11-16-25(23)26/h7-11,13-16,21,26-28H,2,6,12,17-20H2,1,3-5H3,(H,34,39)(H,35,38)
• InChIKey: YXLAFCLVIOMDTK-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate (CID 21016604) is 9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CC(OC(C)(C)C)CN1C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?

The InChIKey is YXLAFCLVIOMDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O6/c1-6-12-27(29(37)31(39)34-17-7-2)35-30(38)28-18-21(42-33(3,4)5)19-36(28)32(40)41-20-26-24-15-10-8-13-22(24)23-14-9-11-16-25(23)26/h7-11,13-16,21,26-28H,2,6,12,17-20H2,1,3-5H3,(H,34,39)(H,35,38).

What are the key properties of 9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?

9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate has a molecular weight of 575.71 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 21016604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).