(2-methyl-4-methylsulfonyloxysulfonylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate

C11H21NO7S2 — CID 166779144

IUPAC(2-methyl-4-methylsulfonyloxysulfonylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate
SMILESCC(C)(CCS(=O)(=O)OS(C)(=O)=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C11H21NO7S2/c1-11(2,18-10(13)9-5-4-7-12-9)6-8-21(16,17)19-20(3,14)15/h9,12H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyNOQVKEUUROBDGY-VIFPVBQESA-N
MW343.42 g/mol
LogP-0.24
Rot. Bonds7

About (2-methyl-4-methylsulfonyloxysulfonylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate

(2-methyl-4-methylsulfonyloxysulfonylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate (PubChem CID 166779144) has the molecular formula C11H21NO7S2 and a molecular weight of 343.42 g/mol. Its IUPAC name is (2-methyl-4-methylsulfonyloxysulfonylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-methyl-4-methylsulfonyloxysulfonylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate
PubChem CID166779144
Molecular FormulaC11H21NO7S2
Molecular Weight343.42 g/mol
Exact Mass343.08
IUPAC Name(2-methyl-4-methylsulfonyloxysulfonylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate
SMILESCC(C)(CCS(=O)(=O)OS(C)(=O)=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C11H21NO7S2/c1-11(2,18-10(13)9-5-4-7-12-9)6-8-21(16,17)19-20(3,14)15/h9,12H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyNOQVKEUUROBDGY-VIFPVBQESA-N
XLogP-0.24
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-methylsulfonyloxysulfonylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of (2-methyl-4-methylsulfonyloxysulfonylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate (CID 166779144) is (2-methyl-4-methylsulfonyloxysulfonylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for (2-methyl-4-methylsulfonyloxysulfonylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for (2-methyl-4-methylsulfonyloxysulfonylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate is CC(C)(CCS(=O)(=O)OS(C)(=O)=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2-methyl-4-methylsulfonyloxysulfonylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate?
The InChIKey is NOQVKEUUROBDGY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21NO7S2/c1-11(2,18-10(13)9-5-4-7-12-9)6-8-21(16,17)19-20(3,14)15/h9,12H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of (2-methyl-4-methylsulfonyloxysulfonylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate?
(2-methyl-4-methylsulfonyloxysulfonylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate has a molecular weight of 343.42 g/mol, XLogP of -0.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-methylsulfonyloxysulfonylbutan-2-yl) (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 166779144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).