[(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

C21H23ClFN3O — CID 120760108

IUPAC[(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CN(Cc2cc(-c3ccc(F)cc3)no2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22FN3O.ClH/c22-18-8-6-16(7-9-18)21-10-19(26-24-21)13-25-12-17(11-23)20(14-25)15-4-2-1-3-5-15;/h1-10,17,20H,11-14,23H2;1H/t17-,20+;/m1./s1
InChIKeyXYKTUIMKPHXDLR-XLCHORMMSA-N
MW387.89 g/mol
LogP4.08
Rot. Bonds5

About [(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120760108) has the molecular formula C21H23ClFN3O and a molecular weight of 387.89 g/mol. Its IUPAC name is [(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120760108
Molecular FormulaC21H23ClFN3O
Molecular Weight387.89 g/mol
Exact Mass387.15
IUPAC Name[(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CN(Cc2cc(-c3ccc(F)cc3)no2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22FN3O.ClH/c22-18-8-6-16(7-9-18)21-10-19(26-24-21)13-25-12-17(11-23)20(14-25)15-4-2-1-3-5-15;/h1-10,17,20H,11-14,23H2;1H/t17-,20+;/m1./s1
InChIKeyXYKTUIMKPHXDLR-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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120760108) is [(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is Cl.NC[C@@H]1CN(Cc2cc(-c3ccc(F)cc3)no2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is XYKTUIMKPHXDLR-XLCHORMMSA-N. The full InChI is InChI=1S/C21H22FN3O.ClH/c22-18-8-6-16(7-9-18)21-10-19(26-24-21)13-25-12-17(11-23)20(14-25)15-4-2-1-3-5-15;/h1-10,17,20H,11-14,23H2;1H/t17-,20+;/m1./s1.
What are the key properties of [(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-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-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120760108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).