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

C21H25FN2O — CID 120742433

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O/c1-21(2,17-8-10-18(22)11-9-17)20(25)24-13-16(12-23)19(14-24)15-6-4-3-5-7-15/h3-11,16,19H,12-14,23H2,1-2H3/t16-,19+/m1/s1
InChIKeyPEXWJQOMKXQTHB-APWZRJJASA-N
MW340.44 g/mol
LogP3.30
Rot. Bonds4

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

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one (PubChem CID 120742433) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
PubChem CID120742433
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O/c1-21(2,17-8-10-18(22)11-9-17)20(25)24-13-16(12-23)19(14-24)15-6-4-3-5-7-15/h3-11,16,19H,12-14,23H2,1-2H3/t16-,19+/m1/s1
InChIKeyPEXWJQOMKXQTHB-APWZRJJASA-N
XLogP3.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 120744549
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
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(4-fluorophenyl)cyclopentyl]methanone
CID 120743266
N-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide;hydrochloride
CID 120743413
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 120745883
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 120746591
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride
CID 120741994

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one (CID 120742433) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one is CC(C)(C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1)c1ccc(F)cc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one?
The InChIKey is PEXWJQOMKXQTHB-APWZRJJASA-N. The full InChI is InChI=1S/C21H25FN2O/c1-21(2,17-8-10-18(22)11-9-17)20(25)24-13-16(12-23)19(14-24)15-6-4-3-5-7-15/h3-11,16,19H,12-14,23H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one has a molecular weight of 340.44 g/mol, XLogP of 3.30, 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-(4-fluorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 120742433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).