1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

C25H44N2O11 — CID 160922906

About 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 160922906) has the molecular formula C25H44N2O11 and a molecular weight of 548.63 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
• PubChem CID: 160922906
• Molecular Formula: C25H44N2O11
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.29
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
• SMILES: CCC1(O)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.COC(=O)[C@@H]1CC(O)(CO)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO5.C12H21NO6/c1-6-13(17)7-9(10(15)18-5)14(8-13)11(16)19-12(2,3)4;1-11(2,3)19-10(16)13-6-12(17,7-14)5-8(13)9(15)18-4/h9,17H,6-8H2,1-5H3;8,14,17H,5-7H2,1-4H3/t9-,13?;8-,12?/m00/s1
• InChIKey: SSGMEJOLYIWILE-MDNRJNSOSA-N
• XLogP: 1.20
• TPSA: 172.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (CID 160922906) is 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is CCC1(O)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.COC(=O)[C@@H]1CC(O)(CO)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?

The InChIKey is SSGMEJOLYIWILE-MDNRJNSOSA-N. The full InChI is InChI=1S/C13H23NO5.C12H21NO6/c1-6-13(17)7-9(10(15)18-5)14(8-13)11(16)19-12(2,3)4;1-11(2,3)19-10(16)13-6-12(17,7-14)5-8(13)9(15)18-4/h9,17H,6-8H2,1-5H3;8,14,17H,5-7H2,1-4H3/t9-,13?;8-,12?/m00/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 548.63 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 160922906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).