[(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride

C17H25ClN4O — CID 120758554

IUPAC[(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC(C)c1noc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)n1.Cl
InChIInChI=1S/C17H24N4O.ClH/c1-12(2)17-19-16(22-20-17)11-21-9-14(8-18)15(10-21)13-6-4-3-5-7-13;/h3-7,12,14-15H,8-11,18H2,1-2H3;1H/t14-,15+;/m1./s1
InChIKeyBWFMMQJUMHZVJE-LIOBNPLQSA-N
MW336.87 g/mol
LogP2.79
Rot. Bonds5

About [(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120758554) has the molecular formula C17H25ClN4O and a molecular weight of 336.87 g/mol. Its IUPAC name is [(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120758554
Molecular FormulaC17H25ClN4O
Molecular Weight336.87 g/mol
Exact Mass336.17
IUPAC Name[(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC(C)c1noc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)n1.Cl
InChIInChI=1S/C17H24N4O.ClH/c1-12(2)17-19-16(22-20-17)11-21-9-14(8-18)15(10-21)13-6-4-3-5-7-13;/h3-7,12,14-15H,8-11,18H2,1-2H3;1H/t14-,15+;/m1./s1
InChIKeyBWFMMQJUMHZVJE-LIOBNPLQSA-N
XLogP2.79
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759213
[(3R,4R)-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120758297
[(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760178
[(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758486
[(3R,4R)-1-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758945
[(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120759105
[(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120769343
(3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 120761578
[(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120967267
[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759007
[(3R,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769405
[(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120759955

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride (CID 120758554) is [(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride is CC(C)c1noc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)n1.Cl.
What is the InChIKey of [(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is BWFMMQJUMHZVJE-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H24N4O.ClH/c1-12(2)17-19-16(22-20-17)11-21-9-14(8-18)15(10-21)13-6-4-3-5-7-13;/h3-7,12,14-15H,8-11,18H2,1-2H3;1H/t14-,15+;/m1./s1.
What are the key properties of [(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 336.87 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120758554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).