1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane

C14H27NO7S — CID 144771151

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
SMILESCC.COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO7S.C2H6/c1-12(2,3)19-11(15)13-7-8(20-21(5,16)17)6-9(13)10(14)18-4;1-2/h8-9H,6-7H2,1-5H3;1-2H3/t8-,9+;/m1./s1
InChIKeyUARTWUZLUMZSID-RJUBDTSPSA-N
MW353.44 g/mol
LogP1.54
Rot. Bonds3

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

1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane (PubChem CID 144771151) has the molecular formula C14H27NO7S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
PubChem CID144771151
Molecular FormulaC14H27NO7S
Molecular Weight353.44 g/mol
Exact Mass353.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
SMILESCC.COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO7S.C2H6/c1-12(2,3)19-11(15)13-7-8(20-21(5,16)17)6-9(13)10(14)18-4;1-2/h8-9H,6-7H2,1-5H3;1-2H3/t8-,9+;/m1./s1
InChIKeyUARTWUZLUMZSID-RJUBDTSPSA-N
XLogP1.54
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 54148811
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 95381249
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 (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxypyrrolidine-1,2-dicarboxylate
CID 15222303
1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate
CID 15222304
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
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
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(methoxymethoxy)pyrrolidine-1,2-dicarboxylate
CID 169081771

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane (CID 144771151) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane is CC.COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane?
The InChIKey is UARTWUZLUMZSID-RJUBDTSPSA-N. The full InChI is InChI=1S/C12H21NO7S.C2H6/c1-12(2,3)19-11(15)13-7-8(20-21(5,16)17)6-9(13)10(14)18-4;1-2/h8-9H,6-7H2,1-5H3;1-2H3/t8-,9+;/m1./s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane has a molecular weight of 353.44 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane is sourced from PubChem (CID 144771151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).