[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride

C19H25ClN2O3S2 — CID 120743379

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride
SMILESCc1sc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1CS(C)(=O)=O.Cl
InChIInChI=1S/C19H24N2O3S2.ClH/c1-13-15(12-26(2,23)24)8-18(25-13)19(22)21-10-16(9-20)17(11-21)14-6-4-3-5-7-14;/h3-8,16-17H,9-12,20H2,1-2H3;1H/t16-,17+;/m1./s1
InChIKeyWXDDQAZRMWOYEM-PPPUBMIESA-N
MW429.01 g/mol
LogP2.84
Rot. Bonds5

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride (PubChem CID 120743379) has the molecular formula C19H25ClN2O3S2 and a molecular weight of 429.01 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride
PubChem CID120743379
Molecular FormulaC19H25ClN2O3S2
Molecular Weight429.01 g/mol
Exact Mass428.10
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride
SMILESCc1sc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1CS(C)(=O)=O.Cl
InChIInChI=1S/C19H24N2O3S2.ClH/c1-13-15(12-26(2,23)24)8-18(25-13)19(22)21-10-16(9-20)17(11-21)14-6-4-3-5-7-14;/h3-8,16-17H,9-12,20H2,1-2H3;1H/t16-,17+;/m1./s1
InChIKeyWXDDQAZRMWOYEM-PPPUBMIESA-N
XLogP2.84
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride
CID 120744703
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 120745790
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 120742712
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone;hydrochloride
CID 120743043
N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride
CID 120745328
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride
CID 120742384
N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride
CID 120743413
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methylthiophen-3-yl)methanone;hydrochloride
CID 120742923
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
CID 120741707
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 120742703
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride (CID 120743379) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride is Cc1sc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1CS(C)(=O)=O.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride?
The InChIKey is WXDDQAZRMWOYEM-PPPUBMIESA-N. The full InChI is InChI=1S/C19H24N2O3S2.ClH/c1-13-15(12-26(2,23)24)8-18(25-13)19(22)21-10-16(9-20)17(11-21)14-6-4-3-5-7-14;/h3-8,16-17H,9-12,20H2,1-2H3;1H/t16-,17+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride has a molecular weight of 429.01 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride is sourced from PubChem (CID 120743379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).