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

C14H25NO7S — CID 163219567

IUPAC1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CCC(OS(C)(=O)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO7S/c1-6-20-12(16)11-8-7-10(22-23(5,18)19)9-15(11)13(17)21-14(2,3)4/h10-11H,6-9H2,1-5H3/t10?,11-/m1/s1
InChIKeyYHFQGOTWBFIOMM-RRKGBCIJSA-N
MW351.42 g/mol
LogP1.29
Rot. Bonds4

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

1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate (PubChem CID 163219567) has the molecular formula C14H25NO7S and a molecular weight of 351.42 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
PubChem CID163219567
Molecular FormulaC14H25NO7S
Molecular Weight351.42 g/mol
Exact Mass351.14
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CCC(OS(C)(=O)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO7S/c1-6-20-12(16)11-8-7-10(22-23(5,18)19)9-15(11)13(17)21-14(2,3)4/h10-11H,6-9H2,1-5H3/t10?,11-/m1/s1
InChIKeyYHFQGOTWBFIOMM-RRKGBCIJSA-N
XLogP1.29
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.29
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

tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate
CID 87332483
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151
(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-ethyl (2S,4S)-4-formyloxypyrrolidine-1,2-dicarboxylate
CID 56595392
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
1-O-tert-butyl 2-O-ethyl 5-methylidenepiperidine-1,2-dicarboxylate
CID 172763853
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate (CID 163219567) is 1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate is CCOC(=O)[C@H]1CCC(OS(C)(=O)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate?
The InChIKey is YHFQGOTWBFIOMM-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H25NO7S/c1-6-20-12(16)11-8-7-10(22-23(5,18)19)9-15(11)13(17)21-14(2,3)4/h10-11H,6-9H2,1-5H3/t10?,11-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate has a molecular weight of 351.42 g/mol, XLogP of 1.29, 4 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-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate is sourced from PubChem (CID 163219567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).