1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium

C23H27ClF2NO7Y- — CID 155734301

About 1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium

1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium (PubChem CID 155734301) has the molecular formula C23H27ClF2NO7Y- and a molecular weight of 591.82 g/mol. Its IUPAC name is 1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium.

Molecular Properties

• Compound Name: 1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium
• PubChem CID: 155734301
• Molecular Formula: C23H27ClF2NO7Y-
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.05
• IUPAC Name: 1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium
• SMILES: CCOC(=O)C(CC(=O)C1C2CC2CN1C(=O)OC(C)(C)C)C(=O)OF.Fc1c[c-]c(Cl)cc1.[Y]
• InChI: InChI=1S/C17H24FNO7.C6H3ClF.Y/c1-5-24-14(21)11(15(22)26-18)7-12(20)13-10-6-9(10)8-19(13)16(23)25-17(2,3)4;7-5-1-3-6(8)4-2-5;/h9-11,13H,5-8H2,1-4H3;1,3-4H;/q;-1
• InChIKey: QLOISVVOGIAXPU-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium?

The IUPAC name of 1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium (CID 155734301) is 1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium.

What is the SMILES notation for 1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium?

The canonical SMILES for 1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium is CCOC(=O)C(CC(=O)C1C2CC2CN1C(=O)OC(C)(C)C)C(=O)OF.Fc1c[c-]c(Cl)cc1.[Y].

What is the InChIKey of 1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium?

The InChIKey is QLOISVVOGIAXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO7.C6H3ClF.Y/c1-5-24-14(21)11(15(22)26-18)7-12(20)13-10-6-9(10)8-19(13)16(23)25-17(2,3)4;7-5-1-3-6(8)4-2-5;/h9-11,13H,5-8H2,1-4H3;1,3-4H;/q;-1;.

What are the key properties of 1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium?

1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium has a molecular weight of 591.82 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium is sourced from PubChem (CID 155734301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).