1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C15H21FN2O4S — CID 134705363

IUPAC1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1cc(F)ccc1C(=O)N1C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C1
InChIInChI=1S/C15H21FN2O4S/c1-10-6-12(16)4-5-13(10)15(20)18-7-11(14(19)8-18)9-23(21,22)17(2)3/h4-6,11,14,19H,7-9H2,1-3H3/t11-,14+/m0/s1
InChIKeyROEINQAWYKJCEH-SMDDNHRTSA-N
MW344.41 g/mol
LogP0.46
Rot. Bonds4

About 1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134705363) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134705363
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1cc(F)ccc1C(=O)N1C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C1
InChIInChI=1S/C15H21FN2O4S/c1-10-6-12(16)4-5-13(10)15(20)18-7-11(14(19)8-18)9-23(21,22)17(2)3/h4-6,11,14,19H,7-9H2,1-3H3/t11-,14+/m0/s1
InChIKeyROEINQAWYKJCEH-SMDDNHRTSA-N
XLogP0.46
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4S)-4-hydroxy-1-(2,4,5-trifluorobenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706591
1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134699541
1-[(3R,4R)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134711471
1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134702776
1-[(3R,4S)-1-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155502095
(4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 72881136
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
(4-fluoro-2-methylphenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114390157
1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 135113927
1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697538
[3-ethyl-4-(ethylamino)piperidin-1-yl]-(4-fluoro-2-methylphenyl)methanone
CID 114506842

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134705363) is 1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is Cc1cc(F)ccc1C(=O)N1C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C1.
What is the InChIKey of 1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is ROEINQAWYKJCEH-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-10-6-12(16)4-5-13(10)15(20)18-7-11(14(19)8-18)9-23(21,22)17(2)3/h4-6,11,14,19H,7-9H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 344.41 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134705363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).