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

C22H27ClN4O — CID 120759581

IUPAC[(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC(c1nc(Cc2ccccc2)no1)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C22H26N4O.ClH/c1-16(22-24-21(25-27-22)12-17-8-4-2-5-9-17)26-14-19(13-23)20(15-26)18-10-6-3-7-11-18;/h2-11,16,19-20H,12-15,23H2,1H3;1H/t16?,19-,20+;/m1./s1
InChIKeyMEVQFNCVGOVXHF-GBKVXYEASA-N
MW398.94 g/mol
LogP3.82
Rot. Bonds6

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

[(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120759581) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is [(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120759581
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name[(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC(c1nc(Cc2ccccc2)no1)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C22H26N4O.ClH/c1-16(22-24-21(25-27-22)12-17-8-4-2-5-9-17)26-14-19(13-23)20(15-26)18-10-6-3-7-11-18;/h2-11,16,19-20H,12-15,23H2,1H3;1H/t16?,19-,20+;/m1./s1
InChIKeyMEVQFNCVGOVXHF-GBKVXYEASA-N
XLogP3.82
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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-(1-pyridin-3-ylethyl)pyrrolidin-3-yl]methanamine;dihydrochloride
CID 120759956
(3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 120761578
1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 119904663
3-benzyl-5-[(1R)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole
CID 95777047
4-[(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-N-methylpiperazine-1-carboxamide
CID 94172116
[(3R,4R)-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120758297
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine
CID 119138999
[(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120758554
(3S,4R)-4-phenyl-1-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine
CID 120761263
(3S,4R)-4-phenyl-1-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine
CID 120760924
(3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761882

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120759581) is [(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is CC(c1nc(Cc2ccccc2)no1)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of [(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is MEVQFNCVGOVXHF-GBKVXYEASA-N. The full InChI is InChI=1S/C22H26N4O.ClH/c1-16(22-24-21(25-27-22)12-17-8-4-2-5-9-17)26-14-19(13-23)20(15-26)18-10-6-3-7-11-18;/h2-11,16,19-20H,12-15,23H2,1H3;1H/t16?,19-,20+;/m1./s1.
What are the key properties of [(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 398.94 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120759581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).