diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C20H31NO8 — CID 90850311

About diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 90850311) has the molecular formula C20H31NO8 and a molecular weight of 413.47 g/mol. Its IUPAC name is diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• PubChem CID: 90850311
• Molecular Formula: C20H31NO8
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.20
• IUPAC Name: diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• SMILES: CCOC(=O)[C@@H]1[C@H]2[C@H](CC(=O)OC)C[C@](NC(=O)OC(C)(C)C)(C(=O)OCC)[C@H]12
• InChI: InChI=1S/C20H31NO8/c1-7-27-16(23)14-13-11(9-12(22)26-6)10-20(15(13)14,17(24)28-8-2)21-18(25)29-19(3,4)5/h11,13-15H,7-10H2,1-6H3,(H,21,25)/t11-,13-,14-,15+,20-/m1/s1
• InChIKey: GXXQCYLKKBLEDF-CNRBYCSHSA-N
• XLogP: 1.82
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The IUPAC name of diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 90850311) is diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

What is the SMILES notation for diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The canonical SMILES for diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)[C@@H]1[C@H]2[C@H](CC(=O)OC)C[C@](NC(=O)OC(C)(C)C)(C(=O)OCC)[C@H]12.

What is the InChIKey of diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The InChIKey is GXXQCYLKKBLEDF-CNRBYCSHSA-N. The full InChI is InChI=1S/C20H31NO8/c1-7-27-16(23)14-13-11(9-12(22)26-6)10-20(15(13)14,17(24)28-8-2)21-18(25)29-19(3,4)5/h11,13-15H,7-10H2,1-6H3,(H,21,25)/t11-,13-,14-,15+,20-/m1/s1.

What are the key properties of diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 413.47 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 90850311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).