diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C17H26FNO6 — CID 57106562

About diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 57106562) has the molecular formula C17H26FNO6 and a molecular weight of 359.39 g/mol. Its IUPAC name is diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• PubChem CID: 57106562
• Molecular Formula: C17H26FNO6
• Molecular Weight: 359.39 g/mol
• Exact Mass: 359.17
• IUPAC Name: diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• SMILES: CCOC(=O)[C@@H]1C2[C@H]1[C@H](F)CC2(NC(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C17H26FNO6/c1-6-23-13(20)11-10-9(18)8-17(12(10)11,14(21)24-7-2)19-15(22)25-16(3,4)5/h9-12H,6-8H2,1-5H3,(H,19,22)/t9-,10+,11+,12?,17?/m1/s1
• InChIKey: GXZKONAPLINBIY-KXCSZTDTSA-N
• XLogP: 1.98
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.39
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The IUPAC name of diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 57106562) is diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

What is the SMILES notation for diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The canonical SMILES for diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)[C@@H]1C2[C@H]1[C@H](F)CC2(NC(=O)OC(C)(C)C)C(=O)OCC.

What is the InChIKey of diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The InChIKey is GXZKONAPLINBIY-KXCSZTDTSA-N. The full InChI is InChI=1S/C17H26FNO6/c1-6-23-13(20)11-10-9(18)8-17(12(10)11,14(21)24-7-2)19-15(22)25-16(3,4)5/h9-12H,6-8H2,1-5H3,(H,19,22)/t9-,10+,11+,12?,17?/m1/s1.

What are the key properties of diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 359.39 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 57106562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).