1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate

C28H50N2O12S — CID 159843669

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCCCCCCS(=O)(=O)O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO7S.C11H19NO5/c1-6-7-8-9-10-26(21,22)25-13-11-14(15(19)23-5)18(12-13)16(20)24-17(2,3)4;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4/h13-14H,6-12H2,1-5H3;7-8,13H,5-6H2,1-4H3/t13-,14+;7-,8-/m10/s1
InChIKeyNOZZVDIKANXENJ-DOUJUDLESA-N
MW638.78 g/mol
LogP2.99
Rot. Bonds9

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 159843669) has the molecular formula C28H50N2O12S and a molecular weight of 638.78 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID159843669
Molecular FormulaC28H50N2O12S
Molecular Weight638.78 g/mol
Exact Mass638.31
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCCCCCCS(=O)(=O)O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO7S.C11H19NO5/c1-6-7-8-9-10-26(21,22)25-13-11-14(15(19)23-5)18(12-13)16(20)24-17(2,3)4;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4/h13-14H,6-12H2,1-5H3;7-8,13H,5-6H2,1-4H3/t13-,14+;7-,8-/m10/s1
InChIKeyNOZZVDIKANXENJ-DOUJUDLESA-N
XLogP2.99
TPSA175.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.78
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-4-hexylsulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 87666367
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride
CID 160969449
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151
1-O-tert-butyl 2-O-hexyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 170975970
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 162252898
1-O-tert-butyl 2-O-methyl (2R,4R)-4-propoxypyrrolidine-1,2-dicarboxylate
CID 153013955
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(methoxymethoxy)pyrrolidine-1,2-dicarboxylate
CID 169081771
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632311
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 159843669) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate is CCCCCCS(=O)(=O)O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is NOZZVDIKANXENJ-DOUJUDLESA-N. The full InChI is InChI=1S/C17H31NO7S.C11H19NO5/c1-6-7-8-9-10-26(21,22)25-13-11-14(15(19)23-5)18(12-13)16(20)24-17(2,3)4;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4/h13-14H,6-12H2,1-5H3;7-8,13H,5-6H2,1-4H3/t13-,14+;7-,8-/m10/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 638.78 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 159843669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).