methyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C13H17FN2O4S — CID 115421223

IUPACmethyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C13H17FN2O4S/c1-8-6-9(7-10(15)12(8)14)21(18,19)16-5-3-4-11(16)13(17)20-2/h6-7,11H,3-5,15H2,1-2H3
InChIKeyAUBKNNUPUZYUDP-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.04
Rot. Bonds3

About methyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate

methyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 115421223) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID115421223
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Namemethyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C13H17FN2O4S/c1-8-6-9(7-10(15)12(8)14)21(18,19)16-5-3-4-11(16)13(17)20-2/h6-7,11H,3-5,15H2,1-2H3
InChIKeyAUBKNNUPUZYUDP-UHFFFAOYSA-N
XLogP1.04
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 115421223) is methyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1cc(C)c(F)c(N)c1.
What is the InChIKey of methyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is AUBKNNUPUZYUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-8-6-9(7-10(15)12(8)14)21(18,19)16-5-3-4-11(16)13(17)20-2/h6-7,11H,3-5,15H2,1-2H3.
What are the key properties of methyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 115421223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).