[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate

C11H21NO5S — CID 174811572

IUPAC[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC[C@H]1COS(C)(=O)=O
InChIInChI=1S/C11H21NO5S/c1-11(2,3)10(13)17-12-7-5-6-9(12)8-16-18(4,14)15/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeySQLCBHDKXNLWMU-VIFPVBQESA-N
MW279.36 g/mol
LogP0.93
Rot. Bonds4

About [(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate

[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174811572) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is [(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174811572
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC[C@H]1COS(C)(=O)=O
InChIInChI=1S/C11H21NO5S/c1-11(2,3)10(13)17-12-7-5-6-9(12)8-16-18(4,14)15/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeySQLCBHDKXNLWMU-VIFPVBQESA-N
XLogP0.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate (CID 174811572) is [(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC[C@H]1COS(C)(=O)=O.
What is the InChIKey of [(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is SQLCBHDKXNLWMU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21NO5S/c1-11(2,3)10(13)17-12-7-5-6-9(12)8-16-18(4,14)15/h9H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of [(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 279.36 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174811572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).