[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone

C13H17NO4S — CID 79029045

IUPAC[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2CO)cc1
InChIInChI=1S/C13H17NO4S/c1-19(17,18)12-6-4-10(5-7-12)13(16)14-8-2-3-11(14)9-15/h4-7,11,15H,2-3,8-9H2,1H3/t11-/m1/s1
InChIKeyJDRSUABKMCCKRD-LLVKDONJSA-N
MW283.35 g/mol
LogP0.69
Rot. Bonds3

About [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone

[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 79029045) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID79029045
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2CO)cc1
InChIInChI=1S/C13H17NO4S/c1-19(17,18)12-6-4-10(5-7-12)13(16)14-8-2-3-11(14)9-15/h4-7,11,15H,2-3,8-9H2,1H3/t11-/m1/s1
InChIKeyJDRSUABKMCCKRD-LLVKDONJSA-N
XLogP0.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 39086658
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 15951200
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 79028617
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 66260511
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride
CID 67178111
[2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 116636276
(4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651635
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 79028319
(2,3-dimethyl-1H-indol-5-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79029189
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone (CID 79029045) is [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2CO)cc1.
What is the InChIKey of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is JDRSUABKMCCKRD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-19(17,18)12-6-4-10(5-7-12)13(16)14-8-2-3-11(14)9-15/h4-7,11,15H,2-3,8-9H2,1H3/t11-/m1/s1.
What are the key properties of [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone?
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 283.35 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 79029045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).