(3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol

C13H19FN2O3S — CID 131929131

IUPAC(3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol
SMILESCN(C)[C@H]1CN(S(=O)(=O)Cc2ccc(F)cc2)C[C@@H]1O
InChIInChI=1S/C13H19FN2O3S/c1-15(2)12-7-16(8-13(12)17)20(18,19)9-10-3-5-11(14)6-4-10/h3-6,12-13,17H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyVDZZSOVLKQCSBI-STQMWFEESA-N
MW302.37 g/mol
LogP0.26
Rot. Bonds4

About (3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol

(3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol (PubChem CID 131929131) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is (3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol
PubChem CID131929131
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name(3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol
SMILESCN(C)[C@H]1CN(S(=O)(=O)Cc2ccc(F)cc2)C[C@@H]1O
InChIInChI=1S/C13H19FN2O3S/c1-15(2)12-7-16(8-13(12)17)20(18,19)9-10-3-5-11(14)6-4-10/h3-6,12-13,17H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyVDZZSOVLKQCSBI-STQMWFEESA-N
XLogP0.26
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
CID 110290566
(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 131921248
4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 106668383
(3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72855668
1-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]ethanol
CID 103834665
4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine
CID 110602217
(4S)-2-[(4-fluorophenyl)methylsulfonyl]-1,2-oxazolidin-4-ol
CID 112737060
1-[(4-fluorophenyl)methylsulfonyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120714805
N-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]acetamide
CID 49458586
(3S,4S)-1-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-methylsulfanylpyrrolidin-3-amine
CID 97060665
3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989330
6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylpyridazin-3-amine
CID 122334199

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol (CID 131929131) is (3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol is CN(C)[C@H]1CN(S(=O)(=O)Cc2ccc(F)cc2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol?
The InChIKey is VDZZSOVLKQCSBI-STQMWFEESA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-15(2)12-7-16(8-13(12)17)20(18,19)9-10-3-5-11(14)6-4-10/h3-6,12-13,17H,7-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol?
(3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol has a molecular weight of 302.37 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol is sourced from PubChem (CID 131929131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).