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

C20H25ClN2OS — CID 120749077

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride
SMILESCC(SCc1ccccc1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C20H24N2OS.ClH/c1-15(24-14-16-8-4-2-5-9-16)20(23)22-12-18(19(21)13-22)17-10-6-3-7-11-17;/h2-11,15,18-19H,12-14,21H2,1H3;1H/t15?,18-,19+;/m0./s1
InChIKeySBLYMAPOWJVARX-OAWXWWFHSA-N
MW376.95 g/mol
LogP3.68
Rot. Bonds5

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

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride (PubChem CID 120749077) has the molecular formula C20H25ClN2OS and a molecular weight of 376.95 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride
PubChem CID120749077
Molecular FormulaC20H25ClN2OS
Molecular Weight376.95 g/mol
Exact Mass376.14
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride
SMILESCC(SCc1ccccc1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C20H24N2OS.ClH/c1-15(24-14-16-8-4-2-5-9-16)20(23)22-12-18(19(21)13-22)17-10-6-3-7-11-17;/h2-11,15,18-19H,12-14,21H2,1H3;1H/t15?,18-,19+;/m0./s1
InChIKeySBLYMAPOWJVARX-OAWXWWFHSA-N
XLogP3.68
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.95
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride with MolForge

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride
CID 120747473
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpentan-1-one
CID 120746565
1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118776
N-[4-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide;hydrochloride
CID 120749079
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride
CID 120748335
1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119167574
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 120748120
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride
CID 120747403

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride (CID 120749077) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride is CC(SCc1ccccc1)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride?
The InChIKey is SBLYMAPOWJVARX-OAWXWWFHSA-N. The full InChI is InChI=1S/C20H24N2OS.ClH/c1-15(24-14-16-8-4-2-5-9-16)20(23)22-12-18(19(21)13-22)17-10-6-3-7-11-17;/h2-11,15,18-19H,12-14,21H2,1H3;1H/t15?,18-,19+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride has a molecular weight of 376.95 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 120749077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).