1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

C23H38N2O10 — CID 162014551

About 1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (PubChem CID 162014551) has the molecular formula C23H38N2O10 and a molecular weight of 502.56 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
• PubChem CID: 162014551
• Molecular Formula: C23H38N2O10
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.25
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
• SMILES: COC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C.COC(=O)[C@H](CCC(C)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO5.C11H17NO5/c1-8(14)6-7-9(10(15)17-5)13-11(16)18-12(2,3)4;1-11(2,3)17-10(15)12-7(9(14)16-4)5-6-8(12)13/h9H,6-7H2,1-5H3,(H,13,16);7H,5-6H2,1-4H3/t9-;7-/m00/s1
• InChIKey: YTXQLTHOYLCNJK-ANNIYNITSA-N
• XLogP: 2.51
• TPSA: 154.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (CID 162014551) is 1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is COC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C.COC(=O)[C@H](CCC(C)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?

The InChIKey is YTXQLTHOYLCNJK-ANNIYNITSA-N. The full InChI is InChI=1S/C12H21NO5.C11H17NO5/c1-8(14)6-7-9(10(15)17-5)13-11(16)18-12(2,3)4;1-11(2,3)17-10(15)12-7(9(14)16-4)5-6-8(12)13/h9H,6-7H2,1-5H3,(H,13,16);7H,5-6H2,1-4H3/t9-;7-/m00/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?

1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate has a molecular weight of 502.56 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is sourced from PubChem (CID 162014551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).