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

C21H25ClN4O — CID 120759105

IUPAC[(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CN(CCc2nc(-c3ccccc3)no2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H24N4O.ClH/c22-13-18-14-25(15-19(18)16-7-3-1-4-8-16)12-11-20-23-21(24-26-20)17-9-5-2-6-10-17;/h1-10,18-19H,11-15,22H2;1H/t18-,19+;/m1./s1
InChIKeyKJXGUDRUMLPUSG-VOMIJIAVSA-N
MW384.91 g/mol
LogP3.38
Rot. Bonds6

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

[(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120759105) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is [(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120759105
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name[(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CN(CCc2nc(-c3ccccc3)no2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H24N4O.ClH/c22-13-18-14-25(15-19(18)16-7-3-1-4-8-16)12-11-20-23-21(24-26-20)17-9-5-2-6-10-17;/h1-10,18-19H,11-15,22H2;1H/t18-,19+;/m1./s1
InChIKeyKJXGUDRUMLPUSG-VOMIJIAVSA-N
XLogP3.38
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760178
[(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120759864
[(3R,4R)-4-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl]methanamine
CID 120759911
[(3R,4R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759213
3-phenyl-5-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole
CID 154128947
[(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120967267
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120743093
[(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120758554
N-methyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-3-amine
CID 119919242
[(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758486
[(3R,4R)-1-[2-(4-nitrophenyl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760160
[(3R,4R)-1-[2-(oxolan-3-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120846682

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride (CID 120759105) is [(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride is Cl.NC[C@@H]1CN(CCc2nc(-c3ccccc3)no2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is KJXGUDRUMLPUSG-VOMIJIAVSA-N. The full InChI is InChI=1S/C21H24N4O.ClH/c22-13-18-14-25(15-19(18)16-7-3-1-4-8-16)12-11-20-23-21(24-26-20)17-9-5-2-6-10-17;/h1-10,18-19H,11-15,22H2;1H/t18-,19+;/m1./s1.
What are the key properties of [(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 384.91 g/mol, XLogP of 3.38, 6 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-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120759105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).