1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate

C25H44N2O9 — CID 157183253

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C)[C@H](C)N1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](O)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4.C12H21NO5/c1-8-7-10(11(15)17-6)14(9(8)2)12(16)18-13(3,4)5;1-7-9(14)6-8(10(15)17-5)13(7)11(16)18-12(2,3)4/h8-10H,7H2,1-6H3;7-9,14H,6H2,1-5H3/t8-,9-,10-;7-,8-,9-/m00/s1
InChIKeyAOUQBSCRUWVXMP-RSTJMHLGSA-N
MW516.63 g/mol
LogP3.11
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 157183253) has the molecular formula C25H44N2O9 and a molecular weight of 516.63 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
PubChem CID157183253
Molecular FormulaC25H44N2O9
Molecular Weight516.63 g/mol
Exact Mass516.30
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C)[C@H](C)N1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](O)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4.C12H21NO5/c1-8-7-10(11(15)17-6)14(9(8)2)12(16)18-13(3,4)5;1-7-9(14)6-8(10(15)17-5)13(7)11(16)18-12(2,3)4/h8-10H,7H2,1-6H3;7-9,14H,6H2,1-5H3/t8-,9-,10-;7-,8-,9-/m00/s1
InChIKeyAOUQBSCRUWVXMP-RSTJMHLGSA-N
XLogP3.11
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate (CID 157183253) is 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](C)[C@H](C)N1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](O)[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is AOUQBSCRUWVXMP-RSTJMHLGSA-N. The full InChI is InChI=1S/C13H23NO4.C12H21NO5/c1-8-7-10(11(15)17-6)14(9(8)2)12(16)18-13(3,4)5;1-7-9(14)6-8(10(15)17-5)13(7)11(16)18-12(2,3)4/h8-10H,7H2,1-6H3;7-9,14H,6H2,1-5H3/t8-,9-,10-;7-,8-,9-/m00/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 516.63 g/mol, XLogP of 3.11, 2 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,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 157183253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).