methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

C7H13NO4S — CID 9120657

IUPACmethyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(C)(=O)=O
InChIInChI=1S/C7H13NO4S/c1-12-7(9)6-4-3-5-8(6)13(2,10)11/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyIRLDTDIFEQDIND-LURJTMIESA-N
MW207.25 g/mol
LogP-0.42
Rot. Bonds2

About methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 9120657) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID9120657
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Namemethyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(C)(=O)=O
InChIInChI=1S/C7H13NO4S/c1-12-7(9)6-4-3-5-8(6)13(2,10)11/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyIRLDTDIFEQDIND-LURJTMIESA-N
XLogP-0.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (CID 9120657) is methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1S(C)(=O)=O.
What is the InChIKey of methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is IRLDTDIFEQDIND-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO4S/c1-12-7(9)6-4-3-5-8(6)13(2,10)11/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 207.25 g/mol, XLogP of -0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 9120657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).