[(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

C21H23ClFN3O — CID 120759267

IUPAC[(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CN(Cc2coc(-c3cccc(F)c3)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22FN3O.ClH/c22-18-8-4-7-16(9-18)21-24-19(14-26-21)12-25-11-17(10-23)20(13-25)15-5-2-1-3-6-15;/h1-9,14,17,20H,10-13,23H2;1H/t17-,20+;/m1./s1
InChIKeyHKBPZJKQPGJJIV-XLCHORMMSA-N
MW387.89 g/mol
LogP4.08
Rot. Bonds5

About [(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120759267) has the molecular formula C21H23ClFN3O and a molecular weight of 387.89 g/mol. Its IUPAC name is [(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120759267
Molecular FormulaC21H23ClFN3O
Molecular Weight387.89 g/mol
Exact Mass387.15
IUPAC Name[(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CN(Cc2coc(-c3cccc(F)c3)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22FN3O.ClH/c22-18-8-4-7-16(9-18)21-24-19(14-26-21)12-25-11-17(10-23)20(13-25)15-5-2-1-3-6-15;/h1-9,14,17,20H,10-13,23H2;1H/t17-,20+;/m1./s1
InChIKeyHKBPZJKQPGJJIV-XLCHORMMSA-N
XLogP4.08
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride with MolForge

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Related Compounds

1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]azetidin-3-amine
CID 65249857
(3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120761019
2-(3-fluorophenyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-oxazole
CID 104976745
[1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanol
CID 60768867
[(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758662
(2S,5R)-4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2,5-dimethylmorpholine
CID 94066350
[(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760178
(3S,4R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3,4-diol
CID 79411338
[(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120769564
4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-oxazole
CID 120756729
2-(3-fluorophenyl)-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanylmethyl]-1,3-oxazole
CID 78860401
4-[(2-benzylpyrrolidin-1-yl)methyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 47025430

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120759267) is [(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is Cl.NC[C@@H]1CN(Cc2coc(-c3cccc(F)c3)n2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is HKBPZJKQPGJJIV-XLCHORMMSA-N. The full InChI is InChI=1S/C21H22FN3O.ClH/c22-18-8-4-7-16(9-18)21-24-19(14-26-21)12-25-11-17(10-23)20(13-25)15-5-2-1-3-6-15;/h1-9,14,17,20H,10-13,23H2;1H/t17-,20+;/m1./s1.
What are the key properties of [(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 387.89 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120759267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).