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

C13H23NO5 — CID 66828744

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@@H](O)C1(C)C
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-7-8(15)13(4,5)9(14)10(16)18-6/h8-9,15H,7H2,1-6H3/t8-,9-/m1/s1
InChIKeyITUIBVKORRTEKL-RKDXNWHRSA-N
MW273.33 g/mol
LogP1.17
Rot. Bonds1

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

1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate (PubChem CID 66828744) 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,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate
PubChem CID66828744
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@@H](O)C1(C)C
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-7-8(15)13(4,5)9(14)10(16)18-6/h8-9,15H,7H2,1-6H3/t8-,9-/m1/s1
InChIKeyITUIBVKORRTEKL-RKDXNWHRSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 10611281
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3,4-trimethylpyrrolidine-1,2-dicarboxylate
CID 66828798
1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate
CID 155290457
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-5-methylpyrrolidine-1,3-dicarboxylate
CID 18660166
3-O-tert-butyl 2-O-methyl (1R,2S,5S)-spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3-dicarboxylate
CID 168976316
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
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 (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
CID 59277660
2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate (CID 66828744) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@@H](O)C1(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate?
The InChIKey is ITUIBVKORRTEKL-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-7-8(15)13(4,5)9(14)10(16)18-6/h8-9,15H,7H2,1-6H3/t8-,9-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-3,3-dimethylpyrrolidine-1,2-dicarboxylate has a molecular weight of 273.33 g/mol, XLogP of 1.17, 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-dimethylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66828744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).