methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate

C7H13NO4S — CID 66770662

IUPACmethyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(C)(=O)=O)CN1
InChIInChI=1S/C7H13NO4S/c1-12-7(9)6-3-5(4-8-6)13(2,10)11/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyLABLQHSDOVOABF-RITPCOANSA-N
MW207.25 g/mol
LogP-1.07
Rot. Bonds2

About methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 66770662) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID66770662
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Namemethyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(C)(=O)=O)CN1
InChIInChI=1S/C7H13NO4S/c1-12-7(9)6-3-5(4-8-6)13(2,10)11/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyLABLQHSDOVOABF-RITPCOANSA-N
XLogP-1.07
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 ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate (CID 66770662) is methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](S(C)(=O)=O)CN1.
What is the InChIKey of methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is LABLQHSDOVOABF-RITPCOANSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-12-7(9)6-3-5(4-8-6)13(2,10)11/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 207.25 g/mol, XLogP of -1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 66770662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).