(3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone

C13H17NO4S — CID 62918281

IUPAC(3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(O)C1
InChIInChI=1S/C13H17NO4S/c1-9-3-4-11(19(2,17)18)7-12(9)13(16)14-6-5-10(15)8-14/h3-4,7,10,15H,5-6,8H2,1-2H3
InChIKeyDAFYSPVKFLILNE-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.61
Rot. Bonds2

About (3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone

(3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone (PubChem CID 62918281) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
PubChem CID62918281
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(O)C1
InChIInChI=1S/C13H17NO4S/c1-9-3-4-11(19(2,17)18)7-12(9)13(16)14-6-5-10(15)8-14/h3-4,7,10,15H,5-6,8H2,1-2H3
InChIKeyDAFYSPVKFLILNE-UHFFFAOYSA-N
XLogP0.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-hydroxy-3-methylpiperidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 114679861
(2,5-dimethylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291160
(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124591259
2-[(2R)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholin-2-yl]acetic acid
CID 125134078
N-cyclohexyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxamide
CID 55558241
(2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761382
(4-hydroxy-2-methylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103863834
4-methyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60635809
(4-chloro-2-methylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103781423
1-(2-methyl-5-methylsulfonylbenzoyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55951244
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320
(4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029528

Frequently Asked Questions

What is the IUPAC name of (3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone?
The IUPAC name of (3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone (CID 62918281) is (3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone.
What is the SMILES notation for (3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone?
The canonical SMILES for (3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone is Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(O)C1.
What is the InChIKey of (3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone?
The InChIKey is DAFYSPVKFLILNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-3-4-11(19(2,17)18)7-12(9)13(16)14-6-5-10(15)8-14/h3-4,7,10,15H,5-6,8H2,1-2H3.
What are the key properties of (3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone?
(3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone has a molecular weight of 283.35 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone is sourced from PubChem (CID 62918281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).