[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride

C17H21ClN2OS2 — CID 120745110

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride
SMILESCSc1ccsc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C17H20N2OS2.ClH/c1-21-15-7-8-22-16(15)17(20)19-10-13(9-18)14(11-19)12-5-3-2-4-6-12;/h2-8,13-14H,9-11,18H2,1H3;1H/t13-,14+;/m1./s1
InChIKeyLYESWUJRAYQGIC-DFQHDRSWSA-N
MW368.96 g/mol
LogP3.71
Rot. Bonds4

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride (PubChem CID 120745110) has the molecular formula C17H21ClN2OS2 and a molecular weight of 368.96 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride
PubChem CID120745110
Molecular FormulaC17H21ClN2OS2
Molecular Weight368.96 g/mol
Exact Mass368.08
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride
SMILESCSc1ccsc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C17H20N2OS2.ClH/c1-21-15-7-8-22-16(15)17(20)19-10-13(9-18)14(11-19)12-5-3-2-4-6-12;/h2-8,13-14H,9-11,18H2,1H3;1H/t13-,14+;/m1./s1
InChIKeyLYESWUJRAYQGIC-DFQHDRSWSA-N
XLogP3.71
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.96
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(tetrazol-1-yl)thiophen-2-yl]methanone;hydrochloride
CID 120745782
N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride
CID 120742514
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120742088
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 120745042
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methylthiophen-3-yl)methanone;hydrochloride
CID 120742923
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 120742447
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 120744866
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 120745883

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride (CID 120745110) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride is CSc1ccsc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride?
The InChIKey is LYESWUJRAYQGIC-DFQHDRSWSA-N. The full InChI is InChI=1S/C17H20N2OS2.ClH/c1-21-15-7-8-22-16(15)17(20)19-10-13(9-18)14(11-19)12-5-3-2-4-6-12;/h2-8,13-14H,9-11,18H2,1H3;1H/t13-,14+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride has a molecular weight of 368.96 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120745110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).