1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate

C12H21NO5 — CID 95654543

IUPAC1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-5-17-10(15)8-6-7-9(14)13(8)11(16)18-12(2,3)4/h8-9,14H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyYEBCMUBWXIBWMU-BDAKNGLRSA-N
MW259.30 g/mol
LogP1.27
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 95654543) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID95654543
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-5-17-10(15)8-6-7-9(14)13(8)11(16)18-12(2,3)4/h8-9,14H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyYEBCMUBWXIBWMU-BDAKNGLRSA-N
XLogP1.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010
tert-butyl (5R)-2-hydroxy-5-methylpyrrolidine-1-carboxylate
CID 90048538
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate (CID 95654543) is 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@H]1CC[C@H](O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is YEBCMUBWXIBWMU-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-17-10(15)8-6-7-9(14)13(8)11(16)18-12(2,3)4/h8-9,14H,5-7H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 259.30 g/mol, XLogP of 1.27, 2 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-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 95654543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).