(3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

C15H21ClN4O — CID 120761572

IUPAC(3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCCc1nc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)no1.Cl
InChIInChI=1S/C15H20N4O.ClH/c1-2-15-17-14(18-20-15)10-19-8-12(13(16)9-19)11-6-4-3-5-7-11;/h3-7,12-13H,2,8-10,16H2,1H3;1H/t12-,13+;/m0./s1
InChIKeyBHUXATDOHRPUHS-JHEYCYPBSA-N
MW308.81 g/mol
LogP1.98
Rot. Bonds4

About (3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120761572) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is (3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120761572
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name(3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCCc1nc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)no1.Cl
InChIInChI=1S/C15H20N4O.ClH/c1-2-15-17-14(18-20-15)10-19-8-12(13(16)9-19)11-6-4-3-5-7-11;/h3-7,12-13H,2,8-10,16H2,1H3;1H/t12-,13+;/m0./s1
InChIKeyBHUXATDOHRPUHS-JHEYCYPBSA-N
XLogP1.98
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120760770
5-ethyl-3-[[(3S)-3-phenylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 124757385
(3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770237
[(3R,4R)-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120758297
[(3R,4R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759213
(3S,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769889
(3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 120761556
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506
[(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)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770225
(3S,4R)-1-(2,2-dimethylpropyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769959
(3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770550

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120761572) is (3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is CCc1nc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)no1.Cl.
What is the InChIKey of (3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is BHUXATDOHRPUHS-JHEYCYPBSA-N. The full InChI is InChI=1S/C15H20N4O.ClH/c1-2-15-17-14(18-20-15)10-19-8-12(13(16)9-19)11-6-4-3-5-7-11;/h3-7,12-13H,2,8-10,16H2,1H3;1H/t12-,13+;/m0./s1.
What are the key properties of (3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 308.81 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120761572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).