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

C20H25ClN2O3S — CID 120745790

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1S(C)(=O)=O.Cl
InChIInChI=1S/C20H24N2O3S.ClH/c1-14-8-9-16(10-19(14)26(2,24)25)20(23)22-12-17(11-21)18(13-22)15-6-4-3-5-7-15;/h3-10,17-18H,11-13,21H2,1-2H3;1H/t17-,18+;/m1./s1
InChIKeyKLLNGDVETLBARQ-URBRKQAFSA-N
MW408.95 g/mol
LogP2.63
Rot. Bonds4

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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride (PubChem CID 120745790) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
PubChem CID120745790
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1S(C)(=O)=O.Cl
InChIInChI=1S/C20H24N2O3S.ClH/c1-14-8-9-16(10-19(14)26(2,24)25)20(23)22-12-17(11-21)18(13-22)15-6-4-3-5-7-15;/h3-10,17-18H,11-13,21H2,1-2H3;1H/t17-,18+;/m1./s1
InChIKeyKLLNGDVETLBARQ-URBRKQAFSA-N
XLogP2.63
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride
CID 120745328
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120742851
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 120745349
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 120742568
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 120744386
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride
CID 120745692
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120742088
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 120749760
N-[3-acetamido-5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]acetamide;hydrochloride
CID 120743213
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 120742944

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride (CID 120745790) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride is Cc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1S(C)(=O)=O.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride?
The InChIKey is KLLNGDVETLBARQ-URBRKQAFSA-N. The full InChI is InChI=1S/C20H24N2O3S.ClH/c1-14-8-9-16(10-19(14)26(2,24)25)20(23)22-12-17(11-21)18(13-22)15-6-4-3-5-7-15;/h3-10,17-18H,11-13,21H2,1-2H3;1H/t17-,18+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride has a molecular weight of 408.95 g/mol, XLogP of 2.63, 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]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride is sourced from PubChem (CID 120745790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).