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

C17H25ClN4O — CID 120761578

IUPAC(3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride
SMILESCC(C)c1noc(C(C)N2C[C@@H](N)[C@H](c3ccccc3)C2)n1.Cl
InChIInChI=1S/C17H24N4O.ClH/c1-11(2)16-19-17(22-20-16)12(3)21-9-14(15(18)10-21)13-7-5-4-6-8-13;/h4-8,11-12,14-15H,9-10,18H2,1-3H3;1H/t12?,14-,15+;/m0./s1
InChIKeyOCBVKGKDCWQWJO-QQOQJZKRSA-N
MW336.87 g/mol
LogP3.10
Rot. Bonds4

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

(3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 120761578) has the molecular formula C17H25ClN4O and a molecular weight of 336.87 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride
PubChem CID120761578
Molecular FormulaC17H25ClN4O
Molecular Weight336.87 g/mol
Exact Mass336.17
IUPAC Name(3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride
SMILESCC(C)c1noc(C(C)N2C[C@@H](N)[C@H](c3ccccc3)C2)n1.Cl
InChIInChI=1S/C17H24N4O.ClH/c1-11(2)16-19-17(22-20-16)12(3)21-9-14(15(18)10-21)13-7-5-4-6-8-13;/h4-8,11-12,14-15H,9-10,18H2,1-3H3;1H/t12?,14-,15+;/m0./s1
InChIKeyOCBVKGKDCWQWJO-QQOQJZKRSA-N
XLogP3.10
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
[(3R,4R)-4-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120759864
(3S,4R)-1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761882
[(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759581
5-[(1R)-1-(4-benzhydrylpiperazin-1-yl)ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 30741315
[(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120758554
[(3R,4R)-4-phenyl-1-(1-pyridin-3-ylethyl)pyrrolidin-3-yl]methanamine;dihydrochloride
CID 120759956
(3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine
CID 118128593
(3S,4R)-4-phenyl-1-(1-phenylpropyl)pyrrolidin-3-amine;hydrochloride
CID 120761196
1-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-ol
CID 94000707
(2S)-2-(4-fluorophenyl)-4-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]morpholine
CID 36875201

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride (CID 120761578) is (3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride is CC(C)c1noc(C(C)N2C[C@@H](N)[C@H](c3ccccc3)C2)n1.Cl.
What is the InChIKey of (3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is OCBVKGKDCWQWJO-QQOQJZKRSA-N. The full InChI is InChI=1S/C17H24N4O.ClH/c1-11(2)16-19-17(22-20-16)12(3)21-9-14(15(18)10-21)13-7-5-4-6-8-13;/h4-8,11-12,14-15H,9-10,18H2,1-3H3;1H/t12?,14-,15+;/m0./s1.
What are the key properties of (3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride?
(3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 336.87 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120761578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).