[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride

C16H18BrCl2N3O — CID 120749957

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CN(C(=O)c2cncc(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H16BrN3O.2ClH/c17-13-6-12(7-19-8-13)16(21)20-9-14(15(18)10-20)11-4-2-1-3-5-11;;/h1-8,14-15H,9-10,18H2;2*1H/t14-,15+;;/m0../s1
InChIKeyZQKJJNRIGNYUSN-FZMMWMHASA-N
MW419.15 g/mol
LogP3.25
Rot. Bonds2

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride (PubChem CID 120749957) has the molecular formula C16H18BrCl2N3O and a molecular weight of 419.15 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
PubChem CID120749957
Molecular FormulaC16H18BrCl2N3O
Molecular Weight419.15 g/mol
Exact Mass417.00
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CN(C(=O)c2cncc(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H16BrN3O.2ClH/c17-13-6-12(7-19-8-13)16(21)20-9-14(15(18)10-20)11-4-2-1-3-5-11;;/h1-8,14-15H,9-10,18H2;2*1H/t14-,15+;;/m0../s1
InChIKeyZQKJJNRIGNYUSN-FZMMWMHASA-N
XLogP3.25
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.15
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120745600
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
(5-bromo-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669648
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-bromo-1H-pyridin-2-one
CID 120748398
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 120746789
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120749355
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride
CID 120747843
(5-bromo-3-pyridinyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 62229980
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 120748806

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride (CID 120749957) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride is Cl.Cl.N[C@@H]1CN(C(=O)c2cncc(Br)c2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride?
The InChIKey is ZQKJJNRIGNYUSN-FZMMWMHASA-N. The full InChI is InChI=1S/C16H16BrN3O.2ClH/c17-13-6-12(7-19-8-13)16(21)20-9-14(15(18)10-20)11-4-2-1-3-5-11;;/h1-8,14-15H,9-10,18H2;2*1H/t14-,15+;;/m0../s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride has a molecular weight of 419.15 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride is sourced from PubChem (CID 120749957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).