1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride

C16H25ClN2O3S — CID 120742384

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride
SMILESCC(C)(C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1)S(C)(=O)=O.Cl
InChIInChI=1S/C16H24N2O3S.ClH/c1-16(2,22(3,20)21)15(19)18-10-13(9-17)14(11-18)12-7-5-4-6-8-12;/h4-8,13-14H,9-11,17H2,1-3H3;1H/t13-,14+;/m1./s1
InChIKeyBPWWXXRDBAHJKD-DFQHDRSWSA-N
MW360.91 g/mol
LogP1.43
Rot. Bonds4

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride (PubChem CID 120742384) has the molecular formula C16H25ClN2O3S and a molecular weight of 360.91 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride
PubChem CID120742384
Molecular FormulaC16H25ClN2O3S
Molecular Weight360.91 g/mol
Exact Mass360.13
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride
SMILESCC(C)(C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1)S(C)(=O)=O.Cl
InChIInChI=1S/C16H24N2O3S.ClH/c1-16(2,22(3,20)21)15(19)18-10-13(9-17)14(11-18)12-7-5-4-6-8-12;/h4-8,13-14H,9-11,17H2,1-3H3;1H/t13-,14+;/m1./s1
InChIKeyBPWWXXRDBAHJKD-DFQHDRSWSA-N
XLogP1.43
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride
CID 120743413
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]-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 120742433
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 120744549
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide;hydrochloride
CID 120745404
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(diethylamino)ethanone;dihydrochloride
CID 120742298
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 120745790
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride (CID 120742384) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride is CC(C)(C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1)S(C)(=O)=O.Cl.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride?
The InChIKey is BPWWXXRDBAHJKD-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H24N2O3S.ClH/c1-16(2,22(3,20)21)15(19)18-10-13(9-17)14(11-18)12-7-5-4-6-8-12;/h4-8,13-14H,9-11,17H2,1-3H3;1H/t13-,14+;/m1./s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride has a molecular weight of 360.91 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride is sourced from PubChem (CID 120742384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).