1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate

C13H21NO7 — CID 11162473

IUPAC1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
SMILESCOC(=O)C1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1O
InChIInChI=1S/C13H21NO7/c1-13(2,3)21-12(18)14-8(11(17)20-5)6-7(9(14)15)10(16)19-4/h7-9,15H,6H2,1-5H3/t7?,8-,9?/m0/s1
InChIKeyPTWLIKHIBHPQMT-MGURRDGZSA-N
MW303.31 g/mol
LogP0.28
Rot. Bonds2

About 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate

1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate (PubChem CID 11162473) has the molecular formula C13H21NO7 and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
PubChem CID11162473
Molecular FormulaC13H21NO7
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Name1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
SMILESCOC(=O)C1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1O
InChIInChI=1S/C13H21NO7/c1-13(2,3)21-12(18)14-8(11(17)20-5)6-7(9(14)15)10(16)19-4/h7-9,15H,6H2,1-5H3/t7?,8-,9?/m0/s1
InChIKeyPTWLIKHIBHPQMT-MGURRDGZSA-N
XLogP0.28
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
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,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11460327
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
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
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate
CID 10378583
2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 86598902
3-O-tert-butyl 4-O-methyl (4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 70948298
2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 129465524
2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate
CID 130400752
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 11646613

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate (CID 11162473) is 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate is COC(=O)C1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1O.
What is the InChIKey of 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate?
The InChIKey is PTWLIKHIBHPQMT-MGURRDGZSA-N. The full InChI is InChI=1S/C13H21NO7/c1-13(2,3)21-12(18)14-8(11(17)20-5)6-7(9(14)15)10(16)19-4/h7-9,15H,6H2,1-5H3/t7?,8-,9?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate?
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate has a molecular weight of 303.31 g/mol, XLogP of 0.28, 2 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,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate is sourced from PubChem (CID 11162473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).