1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C22H40N2O8 — CID 144826606

About 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 144826606) has the molecular formula C22H40N2O8 and a molecular weight of 460.57 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 144826606
• Molecular Formula: C22H40N2O8
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.28
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: C.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.COC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4.C10H17NO4.CH4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;/h8H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H,12,13);1H4/t8-;7-;/m00./s1
• InChIKey: HJJDYILTAMBTSR-IIVSPQRNSA-N
• XLogP: 3.67
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
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 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 144826606) is 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.COC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is HJJDYILTAMBTSR-IIVSPQRNSA-N. The full InChI is InChI=1S/C11H19NO4.C10H17NO4.CH4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;/h8H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H,12,13);1H4/t8-;7-;/m00./s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 460.57 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 144826606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).