1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride

C17H20ClN3OS — CID 120748205

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)CSc2ccncc2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H19N3OS.ClH/c18-16-11-20(10-15(16)13-4-2-1-3-5-13)17(21)12-22-14-6-8-19-9-7-14;/h1-9,15-16H,10-12,18H2;1H/t15-,16+;/m0./s1
InChIKeyVUOXSTHGZBASAL-IDVLALEDSA-N
MW349.89 g/mol
LogP2.55
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride (PubChem CID 120748205) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride
PubChem CID120748205
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)CSc2ccncc2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H19N3OS.ClH/c18-16-11-20(10-15(16)13-4-2-1-3-5-13)17(21)12-22-14-6-8-19-9-7-14;/h1-9,15-16H,10-12,18H2;1H/t15-,16+;/m0./s1
InChIKeyVUOXSTHGZBASAL-IDVLALEDSA-N
XLogP2.55
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 95207742
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 120745411
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone
CID 120743754
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,6-dichlorophenyl)ethanone;hydrochloride
CID 120748173
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120749355
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 120742335
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone;hydrochloride
CID 120749141
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride (CID 120748205) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)CSc2ccncc2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride?
The InChIKey is VUOXSTHGZBASAL-IDVLALEDSA-N. The full InChI is InChI=1S/C17H19N3OS.ClH/c18-16-11-20(10-15(16)13-4-2-1-3-5-13)17(21)12-22-14-6-8-19-9-7-14;/h1-9,15-16H,10-12,18H2;1H/t15-,16+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride has a molecular weight of 349.89 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride is sourced from PubChem (CID 120748205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).