1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride

C13H18ClFN2OS — CID 119411465

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CCSc2ccccc2F)C1
InChIInChI=1S/C13H17FN2OS.ClH/c14-11-3-1-2-4-12(11)18-8-6-13(17)16-7-5-10(15)9-16;/h1-4,10H,5-9,15H2;1H/t10-;/m1./s1
InChIKeyJLHPVTRQHUXRSF-HNCPQSOCSA-N
MW304.82 g/mol
LogP2.29
Rot. Bonds4

About 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride (PubChem CID 119411465) has the molecular formula C13H18ClFN2OS and a molecular weight of 304.82 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride
PubChem CID119411465
Molecular FormulaC13H18ClFN2OS
Molecular Weight304.82 g/mol
Exact Mass304.08
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CCSc2ccccc2F)C1
InChIInChI=1S/C13H17FN2OS.ClH/c14-11-3-1-2-4-12(11)18-8-6-13(17)16-7-5-10(15)9-16;/h1-4,10H,5-9,15H2;1H/t10-;/m1./s1
InChIKeyJLHPVTRQHUXRSF-HNCPQSOCSA-N
XLogP2.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 119411466
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918300
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one
CID 99632440
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 166203322
2-[1-[3-(2-fluorophenyl)sulfanylpropanoyl]azetidin-3-yl]acetic acid
CID 64605784
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 55179362
N-(2-aminoethyl)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxamide
CID 119480930
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride
CID 119934548
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119412196
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride
CID 119934481
(3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950667

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride (CID 119411465) is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride is Cl.N[C@@H]1CCN(C(=O)CCSc2ccccc2F)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride?
The InChIKey is JLHPVTRQHUXRSF-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H17FN2OS.ClH/c14-11-3-1-2-4-12(11)18-8-6-13(17)16-7-5-10(15)9-16;/h1-4,10H,5-9,15H2;1H/t10-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride has a molecular weight of 304.82 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 119411465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).