1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate

C14H25NO5 — CID 66828798

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@@](C)(O)C1(C)C
InChIInChI=1S/C14H25NO5/c1-12(2,3)20-11(17)15-8-14(6,18)13(4,5)9(15)10(16)19-7/h9,18H,8H2,1-7H3/t9-,14-/m1/s1
InChIKeyJNQFAOQAEQCWHP-YMTOWFKASA-N
MW287.36 g/mol
LogP1.56
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate (PubChem CID 66828798) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate
PubChem CID66828798
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@@](C)(O)C1(C)C
InChIInChI=1S/C14H25NO5/c1-12(2,3)20-11(17)15-8-14(6,18)13(4,5)9(15)10(16)19-7/h9,18H,8H2,1-7H3/t9-,14-/m1/s1
InChIKeyJNQFAOQAEQCWHP-YMTOWFKASA-N
XLogP1.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate
CID 66828744
1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate
CID 102236357
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate
CID 10378583
4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate
CID 155291012
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate
CID 155290457
2-O-tert-butyl 6-O-methyl (1S,4R,6S)-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
CID 71607307
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 (2S,4Z)-4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 90247590
3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 162598969
1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate
CID 155973176

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate (CID 66828798) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@@](C)(O)C1(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate?
The InChIKey is JNQFAOQAEQCWHP-YMTOWFKASA-N. The full InChI is InChI=1S/C14H25NO5/c1-12(2,3)20-11(17)15-8-14(6,18)13(4,5)9(15)10(16)19-7/h9,18H,8H2,1-7H3/t9-,14-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.56, 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,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66828798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).