[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone

C18H18BrFN2O — CID 120745259

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone
SMILESNC[C@@H]1CN(C(=O)c2cc(F)cc(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H18BrFN2O/c19-15-6-13(7-16(20)8-15)18(23)22-10-14(9-21)17(11-22)12-4-2-1-3-5-12/h1-8,14,17H,9-11,21H2/t14-,17+/m1/s1
InChIKeyJDZXAFXDAGFYRG-PBHICJAKSA-N
MW377.26 g/mol
LogP3.40
Rot. Bonds3

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone (PubChem CID 120745259) has the molecular formula C18H18BrFN2O and a molecular weight of 377.26 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone
PubChem CID120745259
Molecular FormulaC18H18BrFN2O
Molecular Weight377.26 g/mol
Exact Mass376.06
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone
SMILESNC[C@@H]1CN(C(=O)c2cc(F)cc(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H18BrFN2O/c19-15-6-13(7-16(20)8-15)18(23)22-10-14(9-21)17(11-22)12-4-2-1-3-5-12/h1-8,14,17H,9-11,21H2/t14-,17+/m1/s1
InChIKeyJDZXAFXDAGFYRG-PBHICJAKSA-N
XLogP3.40
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(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-bromo-4-fluorophenyl)methanone;hydrochloride
CID 120742568
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
N-[3-acetamido-5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]acetamide;hydrochloride
CID 120743213
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(furan-3-yl)methanone
CID 120745387
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120743867
(3-aminoazetidin-1-yl)-(3-bromo-5-fluorophenyl)methanone
CID 65244996
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone
CID 120742649
[(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-methoxyphenyl)methanone;hydrochloride
CID 120744939
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 120745883
N-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]acetamide
CID 120744908

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone (CID 120745259) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone is NC[C@@H]1CN(C(=O)c2cc(F)cc(Br)c2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone?
The InChIKey is JDZXAFXDAGFYRG-PBHICJAKSA-N. The full InChI is InChI=1S/C18H18BrFN2O/c19-15-6-13(7-16(20)8-15)18(23)22-10-14(9-21)17(11-22)12-4-2-1-3-5-12/h1-8,14,17H,9-11,21H2/t14-,17+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone has a molecular weight of 377.26 g/mol, XLogP of 3.40, 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-5-fluorophenyl)methanone is sourced from PubChem (CID 120745259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).