methyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate

C12H13BrFNO4S — CID 47305536

IUPACmethyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C12H13BrFNO4S/c1-19-12(16)8-4-5-15(7-8)20(17,18)11-3-2-9(14)6-10(11)13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyVKTQRADSFPMJDY-UHFFFAOYSA-N
MW366.21 g/mol
LogP1.77
Rot. Bonds3

About methyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate

methyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate (PubChem CID 47305536) has the molecular formula C12H13BrFNO4S and a molecular weight of 366.21 g/mol. Its IUPAC name is methyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate
PubChem CID47305536
Molecular FormulaC12H13BrFNO4S
Molecular Weight366.21 g/mol
Exact Mass364.97
IUPAC Namemethyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C12H13BrFNO4S/c1-19-12(16)8-4-5-15(7-8)20(17,18)11-3-2-9(14)6-10(11)13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyVKTQRADSFPMJDY-UHFFFAOYSA-N
XLogP1.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate (CID 47305536) is methyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2Br)C1.
What is the InChIKey of methyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate?
The InChIKey is VKTQRADSFPMJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4S/c1-19-12(16)8-4-5-15(7-8)20(17,18)11-3-2-9(14)6-10(11)13/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of methyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate?
methyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate has a molecular weight of 366.21 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 47305536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).