methyl 4-methylsulfonylpyrrolidine-3-carboxylate

C7H13NO4S — CID 105460317

IUPACmethyl 4-methylsulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CNCC1S(C)(=O)=O
InChIInChI=1S/C7H13NO4S/c1-12-7(9)5-3-8-4-6(5)13(2,10)11/h5-6,8H,3-4H2,1-2H3
InChIKeyAQSRDQAEZUXTLE-UHFFFAOYSA-N
MW207.25 g/mol
LogP-1.21
Rot. Bonds2

About methyl 4-methylsulfonylpyrrolidine-3-carboxylate

methyl 4-methylsulfonylpyrrolidine-3-carboxylate (PubChem CID 105460317) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is methyl 4-methylsulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylsulfonylpyrrolidine-3-carboxylate
PubChem CID105460317
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Namemethyl 4-methylsulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CNCC1S(C)(=O)=O
InChIInChI=1S/C7H13NO4S/c1-12-7(9)5-3-8-4-6(5)13(2,10)11/h5-6,8H,3-4H2,1-2H3
InChIKeyAQSRDQAEZUXTLE-UHFFFAOYSA-N
XLogP-1.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfonylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-methylsulfonylpyrrolidine-3-carboxylate (CID 105460317) is methyl 4-methylsulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-methylsulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-methylsulfonylpyrrolidine-3-carboxylate is COC(=O)C1CNCC1S(C)(=O)=O.
What is the InChIKey of methyl 4-methylsulfonylpyrrolidine-3-carboxylate?
The InChIKey is AQSRDQAEZUXTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-12-7(9)5-3-8-4-6(5)13(2,10)11/h5-6,8H,3-4H2,1-2H3.
What are the key properties of methyl 4-methylsulfonylpyrrolidine-3-carboxylate?
methyl 4-methylsulfonylpyrrolidine-3-carboxylate has a molecular weight of 207.25 g/mol, XLogP of -1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 105460317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).