methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate

C13H16FNO5S — CID 112732193

IUPACmethyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(F)c2)C1
InChIInChI=1S/C13H16FNO5S/c1-19-12-4-3-10(7-11(12)14)21(17,18)15-6-5-9(8-15)13(16)20-2/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyZJIQOKPGOIYATE-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.02
Rot. Bonds4

About methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate

methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate (PubChem CID 112732193) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
PubChem CID112732193
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Namemethyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(F)c2)C1
InChIInChI=1S/C13H16FNO5S/c1-19-12-4-3-10(7-11(12)14)21(17,18)15-6-5-9(8-15)13(16)20-2/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyZJIQOKPGOIYATE-UHFFFAOYSA-N
XLogP1.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81127690
methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732213
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531
methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 82845277
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
1-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977752
2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263448
methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 78968691
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43431558
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate (CID 112732193) is methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(F)c2)C1.
What is the InChIKey of methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate?
The InChIKey is ZJIQOKPGOIYATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-19-12-4-3-10(7-11(12)14)21(17,18)15-6-5-9(8-15)13(16)20-2/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate?
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 112732193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).