1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone

C14H18FNO2S — CID 131919044

IUPAC1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
SMILESCc1ccccc1CSCC(=O)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C14H18FNO2S/c1-10-4-2-3-5-11(10)8-19-9-14(18)16-6-12(15)13(17)7-16/h2-5,12-13,17H,6-9H2,1H3/t12-,13-/m1/s1
InChIKeyXIRQUFWRXRBQDO-CHWSQXEVSA-N
MW283.37 g/mol
LogP1.77
Rot. Bonds4

About 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone

1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone (PubChem CID 131919044) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
PubChem CID131919044
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
SMILESCc1ccccc1CSCC(=O)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C14H18FNO2S/c1-10-4-2-3-5-11(10)8-19-9-14(18)16-6-12(15)13(17)7-16/h2-5,12-13,17H,6-9H2,1H3/t12-,13-/m1/s1
InChIKeyXIRQUFWRXRBQDO-CHWSQXEVSA-N
XLogP1.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
CID 125165105
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
1-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 62771239
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 122536398
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 2706297
2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
CID 135103123
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone
CID 106671247
1-(3-hydroxyazetidin-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 63106968
1-(5-fluoro-2-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 62770713
2-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 846734
N-(2,6-difluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 7985076
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone (CID 131919044) is 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone is Cc1ccccc1CSCC(=O)N1C[C@@H](O)[C@H](F)C1.
What is the InChIKey of 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone?
The InChIKey is XIRQUFWRXRBQDO-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18FNO2S/c1-10-4-2-3-5-11(10)8-19-9-14(18)16-6-12(15)13(17)7-16/h2-5,12-13,17H,6-9H2,1H3/t12-,13-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone?
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone has a molecular weight of 283.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 131919044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).