methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate

C7H10FNO5S — CID 165488865

IUPACmethyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCC(S(=O)(=O)F)C1
InChIInChI=1S/C7H10FNO5S/c1-14-7(11)6(10)9-3-2-5(4-9)15(8,12)13/h5H,2-4H2,1H3
InChIKeyXIZSNXWUSMGZHY-UHFFFAOYSA-N
MW239.22 g/mol
LogP-0.94
Rot. Bonds1

About methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate

methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate (PubChem CID 165488865) has the molecular formula C7H10FNO5S and a molecular weight of 239.22 g/mol. Its IUPAC name is methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate
PubChem CID165488865
Molecular FormulaC7H10FNO5S
Molecular Weight239.22 g/mol
Exact Mass239.03
IUPAC Namemethyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCC(S(=O)(=O)F)C1
InChIInChI=1S/C7H10FNO5S/c1-14-7(11)6(10)9-3-2-5(4-9)15(8,12)13/h5H,2-4H2,1H3
InChIKeyXIZSNXWUSMGZHY-UHFFFAOYSA-N
XLogP-0.94
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate
CID 75480937
methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate
CID 164659262
methyl 2-oxo-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)acetate
CID 112617221
ethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate
CID 165476773
ethyl 4-fluorosulfonylpiperidine-1-carboxylate
CID 122236020
methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate
CID 112683938
methyl 2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetate
CID 107228466
methyl 2-(4-methylazepan-1-yl)-2-oxoacetate
CID 112617256
methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate
CID 131203873
methyl 2-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-oxoacetate
CID 112617528
methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate
CID 126990739
methyl 2-(4-methylpiperidin-4-id-1-yl)-2-oxoacetate;yttrium
CID 155636801

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate (CID 165488865) is methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate is COC(=O)C(=O)N1CCC(S(=O)(=O)F)C1.
What is the InChIKey of methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate?
The InChIKey is XIZSNXWUSMGZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FNO5S/c1-14-7(11)6(10)9-3-2-5(4-9)15(8,12)13/h5H,2-4H2,1H3.
What are the key properties of methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate?
methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate has a molecular weight of 239.22 g/mol, XLogP of -0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate is sourced from PubChem (CID 165488865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).