1-O-tert-butyl 2-O-[[(2R,5S)-5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate

C22H37N3O7 — CID 139563828

About 1-O-tert-butyl 2-O-[[(2R,5S)-5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[[(2R,5S)-5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 139563828) has the molecular formula C22H37N3O7 and a molecular weight of 455.55 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[[(2R,5S)-5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-[[(2R,5S)-5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
• PubChem CID: 139563828
• Molecular Formula: C22H37N3O7
• Molecular Weight: 455.55 g/mol
• Exact Mass: 455.26
• IUPAC Name: 1-O-tert-butyl 2-O-[[(2R,5S)-5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
• SMILES: C[C@H]1CC[C@@H](C(=O)OC[C@H]2CC[C@@H](C(N)=O)N2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H37N3O7/c1-13-8-10-16(24(13)19(28)31-21(2,3)4)18(27)30-12-14-9-11-15(17(23)26)25(14)20(29)32-22(5,6)7/h13-16H,8-12H2,1-7H3,(H2,23,26)/t13-,14+,15-,16-/m0/s1
• InChIKey: XZRAZPLOFDKGMG-FZKCQIBNSA-N
• XLogP: 2.57
• TPSA: 128.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.55
LogP ≤ 5	2.57
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-[[(2R,5S)-5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-[[(2R,5S)-5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate (CID 139563828) is 1-O-tert-butyl 2-O-[[(2R,5S)-5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-[[(2R,5S)-5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-[[(2R,5S)-5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate is C[C@H]1CC[C@@H](C(=O)OC[C@H]2CC[C@@H](C(N)=O)N2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-[[(2R,5S)-5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?

The InChIKey is XZRAZPLOFDKGMG-FZKCQIBNSA-N. The full InChI is InChI=1S/C22H37N3O7/c1-13-8-10-16(24(13)19(28)31-21(2,3)4)18(27)30-12-14-9-11-15(17(23)26)25(14)20(29)32-22(5,6)7/h13-16H,8-12H2,1-7H3,(H2,23,26)/t13-,14+,15-,16-/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-[[(2R,5S)-5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-[[(2R,5S)-5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 455.55 g/mol, XLogP of 2.57, 4 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-[[(2R,5S)-5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 139563828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).