1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate

C28H48N2O9 — CID 160739745

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate
SMILESC=C[C@@H]1[C@H](C)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@@H](C)[C@@H](CCO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5.C14H23NO4/c1-9-8-11(12(17)19-5)15(10(9)6-7-16)13(18)20-14(2,3)4;1-7-10-9(2)8-11(12(16)18-6)15(10)13(17)19-14(3,4)5/h9-11,16H,6-8H2,1-5H3;7,9-11H,1,8H2,2-6H3/t2*9-,10-,11+/m11/s1
InChIKeyRVKMMIXKWTWQCL-RXVGFGEDSA-N
MW556.70 g/mol
LogP3.92
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 160739745) has the molecular formula C28H48N2O9 and a molecular weight of 556.70 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate
PubChem CID160739745
Molecular FormulaC28H48N2O9
Molecular Weight556.70 g/mol
Exact Mass556.34
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate
SMILESC=C[C@@H]1[C@H](C)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@@H](C)[C@@H](CCO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5.C14H23NO4/c1-9-8-11(12(17)19-5)15(10(9)6-7-16)13(18)20-14(2,3)4;1-7-10-9(2)8-11(12(16)18-6)15(10)13(17)19-14(3,4)5/h9-11,16H,6-8H2,1-5H3;7,9-11H,1,8H2,2-6H3/t2*9-,10-,11+/m11/s1
InChIKeyRVKMMIXKWTWQCL-RXVGFGEDSA-N
XLogP3.92
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate (CID 160739745) is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate is C=C[C@@H]1[C@H](C)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@@H](C)[C@@H](CCO)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is RVKMMIXKWTWQCL-RXVGFGEDSA-N. The full InChI is InChI=1S/C14H25NO5.C14H23NO4/c1-9-8-11(12(17)19-5)15(10(9)6-7-16)13(18)20-14(2,3)4;1-7-10-9(2)8-11(12(16)18-6)15(10)13(17)19-14(3,4)5/h9-11,16H,6-8H2,1-5H3;7,9-11H,1,8H2,2-6H3/t2*9-,10-,11+/m11/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 556.70 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-ethenyl-4-methylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 160739745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).