N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride

C16H26ClN3O3S — CID 120743413

IUPACN-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride
SMILESCC(C)(NS(C)(=O)=O)C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C16H25N3O3S.ClH/c1-16(2,18-23(3,21)22)15(20)19-10-13(9-17)14(11-19)12-7-5-4-6-8-12;/h4-8,13-14,18H,9-11,17H2,1-3H3;1H/t13-,14+;/m1./s1
InChIKeyUUHPUYJMEORWSV-DFQHDRSWSA-N
MW375.92 g/mol
LogP0.94
Rot. Bonds5

About N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride

N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride (PubChem CID 120743413) has the molecular formula C16H26ClN3O3S and a molecular weight of 375.92 g/mol. Its IUPAC name is N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride
PubChem CID120743413
Molecular FormulaC16H26ClN3O3S
Molecular Weight375.92 g/mol
Exact Mass375.14
IUPAC NameN-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride
SMILESCC(C)(NS(C)(=O)=O)C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C16H25N3O3S.ClH/c1-16(2,18-23(3,21)22)15(20)19-10-13(9-17)14(11-19)12-7-5-4-6-8-12;/h4-8,13-14,18H,9-11,17H2,1-3H3;1H/t13-,14+;/m1./s1
InChIKeyUUHPUYJMEORWSV-DFQHDRSWSA-N
XLogP0.94
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.92
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride
CID 120742384
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]-3,3-dimethylbutan-1-one
CID 120744952
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-(4-fluorophenyl)-2-methylpropan-1-one
CID 120742433
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide;hydrochloride
CID 120745404
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
[(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-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride
CID 120743379
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride (CID 120743413) is N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride is CC(C)(NS(C)(=O)=O)C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride?
The InChIKey is UUHPUYJMEORWSV-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H25N3O3S.ClH/c1-16(2,18-23(3,21)22)15(20)19-10-13(9-17)14(11-19)12-7-5-4-6-8-12;/h4-8,13-14,18H,9-11,17H2,1-3H3;1H/t13-,14+;/m1./s1.
What are the key properties of N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride?
N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride has a molecular weight of 375.92 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 120743413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).