[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride

C17H21Cl2N3O — CID 120746588

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride
SMILESCc1cccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)n1.Cl.Cl
InChIInChI=1S/C17H19N3O.2ClH/c1-12-6-5-9-16(19-12)17(21)20-10-14(15(18)11-20)13-7-3-2-4-8-13;;/h2-9,14-15H,10-11,18H2,1H3;2*1H/t14-,15+;;/m0../s1
InChIKeyFZOATSXCMNHKFM-FZMMWMHASA-N
MW354.28 g/mol
LogP2.80
Rot. Bonds2

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride (PubChem CID 120746588) has the molecular formula C17H21Cl2N3O and a molecular weight of 354.28 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride
PubChem CID120746588
Molecular FormulaC17H21Cl2N3O
Molecular Weight354.28 g/mol
Exact Mass353.11
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride
SMILESCc1cccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)n1.Cl.Cl
InChIInChI=1S/C17H19N3O.2ClH/c1-12-6-5-9-16(19-12)17(21)20-10-14(15(18)11-20)13-7-3-2-4-8-13;;/h2-9,14-15H,10-11,18H2,1H3;2*1H/t14-,15+;;/m0../s1
InChIKeyFZOATSXCMNHKFM-FZMMWMHASA-N
XLogP2.80
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminoazetidin-1-yl)-(6-methyl-2-pyridinyl)methanone
CID 63754551
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride
CID 120749345
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 120747184
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3R)-3-aminopyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride
CID 119411017
(4-amino-3-ethylpiperidin-1-yl)-(6-methyl-2-pyridinyl)methanone
CID 81458540
[6-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 120743988
(3aS,6aS)-2-(6-methylpyridine-2-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376720
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 120747957
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120747391
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120749551

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride (CID 120746588) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride is Cc1cccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)n1.Cl.Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride?
The InChIKey is FZOATSXCMNHKFM-FZMMWMHASA-N. The full InChI is InChI=1S/C17H19N3O.2ClH/c1-12-6-5-9-16(19-12)17(21)20-10-14(15(18)11-20)13-7-3-2-4-8-13;;/h2-9,14-15H,10-11,18H2,1H3;2*1H/t14-,15+;;/m0../s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride has a molecular weight of 354.28 g/mol, XLogP of 2.80, 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]-(6-methyl-2-pyridinyl)methanone;dihydrochloride is sourced from PubChem (CID 120746588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).