tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

C13H25NO8S2 — CID 164740946

IUPACtert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](COS(C)(=O)=O)CC[C@H]1COS(C)(=O)=O
InChIInChI=1S/C13H25NO8S2/c1-13(2,3)22-12(15)14-10(8-20-23(4,16)17)6-7-11(14)9-21-24(5,18)19/h10-11H,6-9H2,1-5H3/t10-,11+
InChIKeyRNZKAYDACGUVMH-PHIMTYICSA-N
MW387.48 g/mol
LogP0.71
Rot. Bonds6

About tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 164740946) has the molecular formula C13H25NO8S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID164740946
Molecular FormulaC13H25NO8S2
Molecular Weight387.48 g/mol
Exact Mass387.10
IUPAC Nametert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](COS(C)(=O)=O)CC[C@H]1COS(C)(=O)=O
InChIInChI=1S/C13H25NO8S2/c1-13(2,3)22-12(15)14-10(8-20-23(4,16)17)6-7-11(14)9-21-24(5,18)19/h10-11H,6-9H2,1-5H3/t10-,11+
InChIKeyRNZKAYDACGUVMH-PHIMTYICSA-N
XLogP0.71
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 118404564
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)piperazine-1-carboxylate
CID 174699680
tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 168948559
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 155694850
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid
CID 175829504
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104
tert-butyl (2S,5R)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093055
tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778846

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (CID 164740946) is tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@@H](COS(C)(=O)=O)CC[C@H]1COS(C)(=O)=O.
What is the InChIKey of tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is RNZKAYDACGUVMH-PHIMTYICSA-N. The full InChI is InChI=1S/C13H25NO8S2/c1-13(2,3)22-12(15)14-10(8-20-23(4,16)17)6-7-11(14)9-21-24(5,18)19/h10-11H,6-9H2,1-5H3/t10-,11+.
What are the key properties of tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164740946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).