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

C13H23NO5 — CID 10378583

IUPAC1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)C(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-8(9(15)18-6)7-13(4,5)10(14)16/h8,10,16H,7H2,1-6H3/t8-,10?/m0/s1
InChIKeyUFJMCNKOVIUICA-PEHGTWAWSA-N
MW273.33 g/mol
LogP1.51
Rot. Bonds1

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

1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate (PubChem CID 10378583) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate
PubChem CID10378583
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)C(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-8(9(15)18-6)7-13(4,5)10(14)16/h8,10,16H,7H2,1-6H3/t8-,10?/m0/s1
InChIKeyUFJMCNKOVIUICA-PEHGTWAWSA-N
XLogP1.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate
CID 130400752
2-O-tert-butyl 3-O-methyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;methane
CID 158948654
1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate
CID 177206838
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 172839315
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
CID 11162473
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate
CID 71566819
1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 11460758
2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 86598902

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate (CID 10378583) is 1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(C)(C)C(O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate?
The InChIKey is UFJMCNKOVIUICA-PEHGTWAWSA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-8(9(15)18-6)7-13(4,5)10(14)16/h8,10,16H,7H2,1-6H3/t8-,10?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate has a molecular weight of 273.33 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10378583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).