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

C25H34N2O7 — CID 90850940

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

diethyl (1S,2R,4S,5S,6R)-4-(2-anilino-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 90850940) has the molecular formula C25H34N2O7 and a molecular weight of 474.55 g/mol. Its IUPAC name is diethyl (1S,2R,4S,5S,6R)-4-(2-anilino-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-anilino-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• PubChem CID: 90850940
• Molecular Formula: C25H34N2O7
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.24
• IUPAC Name: diethyl (1S,2R,4S,5S,6R)-4-(2-anilino-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)Nc3ccccc3)C[C@](NC(=O)OC(C)(C)C)(C(=O)OCC)[C@H]12
• InChI: InChI=1S/C25H34N2O7/c1-6-32-21(29)19-18-15(13-17(28)26-16-11-9-8-10-12-16)14-25(20(18)19,22(30)33-7-2)27-23(31)34-24(3,4)5/h8-12,15,18-20H,6-7,13-14H2,1-5H3,(H,26,28)(H,27,31)/t15-,18-,19-,20+,25-/m1/s1
• InChIKey: WOFVVHAOHSBAPF-YARHTUHMSA-N
• XLogP: 3.29
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-anilino-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-anilino-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 90850940) is diethyl (1S,2R,4S,5S,6R)-4-(2-anilino-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-anilino-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-anilino-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)Nc3ccccc3)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-anilino-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The InChIKey is WOFVVHAOHSBAPF-YARHTUHMSA-N. The full InChI is InChI=1S/C25H34N2O7/c1-6-32-21(29)19-18-15(13-17(28)26-16-11-9-8-10-12-16)14-25(20(18)19,22(30)33-7-2)27-23(31)34-24(3,4)5/h8-12,15,18-20H,6-7,13-14H2,1-5H3,(H,26,28)(H,27,31)/t15-,18-,19-,20+,25-/m1/s1.

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

diethyl (1S,2R,4S,5S,6R)-4-(2-anilino-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 474.55 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (1S,2R,4S,5S,6R)-4-(2-anilino-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 90850940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).