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

C21H26ClFN2O — CID 120744549

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride
SMILESCC(C)(C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1)c1cccc(F)c1.Cl
InChIInChI=1S/C21H25FN2O.ClH/c1-21(2,17-9-6-10-18(22)11-17)20(25)24-13-16(12-23)19(14-24)15-7-4-3-5-8-15;/h3-11,16,19H,12-14,23H2,1-2H3;1H/t16-,19+;/m1./s1
InChIKeyBKBLMBGRMGOFQC-VWJDFLIZSA-N
MW376.90 g/mol
LogP3.73
Rot. Bonds4

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

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride (PubChem CID 120744549) has the molecular formula C21H26ClFN2O and a molecular weight of 376.90 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride
PubChem CID120744549
Molecular FormulaC21H26ClFN2O
Molecular Weight376.90 g/mol
Exact Mass376.17
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride
SMILESCC(C)(C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1)c1cccc(F)c1.Cl
InChIInChI=1S/C21H25FN2O.ClH/c1-21(2,17-9-6-10-18(22)11-17)20(25)24-13-16(12-23)19(14-24)15-7-4-3-5-8-15;/h3-11,16,19H,12-14,23H2,1-2H3;1H/t16-,19+;/m1./s1
InChIKeyBKBLMBGRMGOFQC-VWJDFLIZSA-N
XLogP3.73
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.90
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 120742433
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 120746779
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride
CID 120742384
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120743867
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-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one
CID 120656354
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride
CID 120745092
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 120741921
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 120745883

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride (CID 120744549) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride is CC(C)(C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1)c1cccc(F)c1.Cl.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride?
The InChIKey is BKBLMBGRMGOFQC-VWJDFLIZSA-N. The full InChI is InChI=1S/C21H25FN2O.ClH/c1-21(2,17-9-6-10-18(22)11-17)20(25)24-13-16(12-23)19(14-24)15-7-4-3-5-8-15;/h3-11,16,19H,12-14,23H2,1-2H3;1H/t16-,19+;/m1./s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride has a molecular weight of 376.90 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 120744549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).