[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride

C18H20Cl2N2OS — CID 120748171

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
SMILESCSc1ccc(Cl)c(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C18H19ClN2OS.ClH/c1-23-13-7-8-16(19)14(9-13)18(22)21-10-15(17(20)11-21)12-5-3-2-4-6-12;/h2-9,15,17H,10-11,20H2,1H3;1H/t15-,17+;/m0./s1
InChIKeyDBIGNUBPZWZHLO-KPVRICSOSA-N
MW383.34 g/mol
LogP4.05
Rot. Bonds3

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride (PubChem CID 120748171) has the molecular formula C18H20Cl2N2OS and a molecular weight of 383.34 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
PubChem CID120748171
Molecular FormulaC18H20Cl2N2OS
Molecular Weight383.34 g/mol
Exact Mass382.07
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
SMILESCSc1ccc(Cl)c(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C18H19ClN2OS.ClH/c1-23-13-7-8-16(19)14(9-13)18(22)21-10-15(17(20)11-21)12-5-3-2-4-6-12;/h2-9,15,17H,10-11,20H2,1H3;1H/t15-,17+;/m0./s1
InChIKeyDBIGNUBPZWZHLO-KPVRICSOSA-N
XLogP4.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 120750272
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120742088
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide;hydrochloride
CID 120746748
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 120749697
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide
CID 120746749
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 120749868
(3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone
CID 79994151
1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720312
(2-chloro-5-methylsulfanylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 47004692
(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872143

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride (CID 120748171) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride is CSc1ccc(Cl)c(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride?
The InChIKey is DBIGNUBPZWZHLO-KPVRICSOSA-N. The full InChI is InChI=1S/C18H19ClN2OS.ClH/c1-23-13-7-8-16(19)14(9-13)18(22)21-10-15(17(20)11-21)12-5-3-2-4-6-12;/h2-9,15,17H,10-11,20H2,1H3;1H/t15-,17+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride has a molecular weight of 383.34 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride is sourced from PubChem (CID 120748171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).