[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride

C13H18ClFN2OS — CID 119934365

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride
SMILESCSCc1cc(C(=O)N2CC[C@H](N)C2)ccc1F.Cl
InChIInChI=1S/C13H17FN2OS.ClH/c1-18-8-10-6-9(2-3-12(10)14)13(17)16-5-4-11(15)7-16;/h2-3,6,11H,4-5,7-8,15H2,1H3;1H/t11-;/m0./s1
InChIKeyGEHHMNCTRLUGLN-MERQFXBCSA-N
MW304.82 g/mol
LogP2.28
Rot. Bonds3

About [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride

[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride (PubChem CID 119934365) has the molecular formula C13H18ClFN2OS and a molecular weight of 304.82 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride
PubChem CID119934365
Molecular FormulaC13H18ClFN2OS
Molecular Weight304.82 g/mol
Exact Mass304.08
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride
SMILESCSCc1cc(C(=O)N2CC[C@H](N)C2)ccc1F.Cl
InChIInChI=1S/C13H17FN2OS.ClH/c1-18-8-10-6-9(2-3-12(10)14)13(17)16-5-4-11(15)7-16;/h2-3,6,11H,4-5,7-8,15H2,1H3;1H/t11-;/m0./s1
InChIKeyGEHHMNCTRLUGLN-MERQFXBCSA-N
XLogP2.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 124689198
[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023458
[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124686378
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 119412532
[(3R)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride
CID 119410771
[(3R)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone
CID 119410772
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119934528
(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027839
[(3R)-3-aminopyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 113282283
(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119483089
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727512

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride (CID 119934365) is [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride is CSCc1cc(C(=O)N2CC[C@H](N)C2)ccc1F.Cl.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride?
The InChIKey is GEHHMNCTRLUGLN-MERQFXBCSA-N. The full InChI is InChI=1S/C13H17FN2OS.ClH/c1-18-8-10-6-9(2-3-12(10)14)13(17)16-5-4-11(15)7-16;/h2-3,6,11H,4-5,7-8,15H2,1H3;1H/t11-;/m0./s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride?
[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride has a molecular weight of 304.82 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119934365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).