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

C18H19BrClFN2O — CID 120742568

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)c2ccc(F)c(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H18BrFN2O.ClH/c19-16-8-13(6-7-17(16)20)18(23)22-10-14(9-21)15(11-22)12-4-2-1-3-5-12;/h1-8,14-15H,9-11,21H2;1H/t14-,15+;/m1./s1
InChIKeyZGABVCDERLMMRH-LIOBNPLQSA-N
MW413.72 g/mol
LogP3.82
Rot. Bonds3

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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride (PubChem CID 120742568) has the molecular formula C18H19BrClFN2O and a molecular weight of 413.72 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
PubChem CID120742568
Molecular FormulaC18H19BrClFN2O
Molecular Weight413.72 g/mol
Exact Mass412.04
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)c2ccc(F)c(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H18BrFN2O.ClH/c19-16-8-13(6-7-17(16)20)18(23)22-10-14(9-21)15(11-22)12-4-2-1-3-5-12;/h1-8,14-15H,9-11,21H2;1H/t14-,15+;/m1./s1
InChIKeyZGABVCDERLMMRH-LIOBNPLQSA-N
XLogP3.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.72
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone
CID 120745259
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120745600
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120743867
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 120742944
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 120745790
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyridine-2-carboxamide;hydrochloride
CID 120744615
N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride
CID 120742514
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
CID 120742038
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone
CID 120742649
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120742851

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride (CID 120742568) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride is Cl.NC[C@@H]1CN(C(=O)c2ccc(F)c(Br)c2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride?
The InChIKey is ZGABVCDERLMMRH-LIOBNPLQSA-N. The full InChI is InChI=1S/C18H18BrFN2O.ClH/c19-16-8-13(6-7-17(16)20)18(23)22-10-14(9-21)15(11-22)12-4-2-1-3-5-12;/h1-8,14-15H,9-11,21H2;1H/t14-,15+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride has a molecular weight of 413.72 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 120742568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).