(2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C15H20FNO4S — CID 126812532

IUPAC(2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(S(C)(=O)=O)cc(C(=O)N2CCC(F)(CO)C2)c1C
InChIInChI=1S/C15H20FNO4S/c1-10-6-12(22(3,20)21)7-13(11(10)2)14(19)17-5-4-15(16,8-17)9-18/h6-7,18H,4-5,8-9H2,1-3H3
InChIKeyNUDVXJSKNUUGRF-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.25
Rot. Bonds3

About (2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

(2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 126812532) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is (2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID126812532
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name(2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(S(C)(=O)=O)cc(C(=O)N2CCC(F)(CO)C2)c1C
InChIInChI=1S/C15H20FNO4S/c1-10-6-12(22(3,20)21)7-13(11(10)2)14(19)17-5-4-15(16,8-17)9-18/h6-7,18H,4-5,8-9H2,1-3H3
InChIKeyNUDVXJSKNUUGRF-UHFFFAOYSA-N
XLogP1.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 126812532) is (2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1cc(S(C)(=O)=O)cc(C(=O)N2CCC(F)(CO)C2)c1C.
What is the InChIKey of (2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NUDVXJSKNUUGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-10-6-12(22(3,20)21)7-13(11(10)2)14(19)17-5-4-15(16,8-17)9-18/h6-7,18H,4-5,8-9H2,1-3H3.
What are the key properties of (2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 329.39 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-5-methylsulfonylphenyl)-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 126812532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).