1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride

C20H23ClN4O3 — CID 120743093

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)CCc2nc(-c3ccco3)no2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N4O3.ClH/c21-11-15-12-24(13-16(15)14-5-2-1-3-6-14)19(25)9-8-18-22-20(23-27-18)17-7-4-10-26-17;/h1-7,10,15-16H,8-9,11-13,21H2;1H/t15-,16+;/m1./s1
InChIKeyOGUQNXLLUSQWSE-RCPFAERMSA-N
MW402.88 g/mol
LogP2.88
Rot. Bonds6

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride (PubChem CID 120743093) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
PubChem CID120743093
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)CCc2nc(-c3ccco3)no2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N4O3.ClH/c21-11-15-12-24(13-16(15)14-5-2-1-3-6-14)19(25)9-8-18-22-20(23-27-18)17-7-4-10-26-17;/h1-7,10,15-16H,8-9,11-13,21H2;1H/t15-,16+;/m1./s1
InChIKeyOGUQNXLLUSQWSE-RCPFAERMSA-N
XLogP2.88
TPSA98.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
CID 120746666
1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118931
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylpropan-1-one
CID 36656689
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(5-chloro-3-methyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride
CID 120744149
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 120742335
[(3R,4R)-4-phenyl-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120759105
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 120742082
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
CID 120747963
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120815986
1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]-N-phenylpiperidine-4-carboxamide
CID 36747424
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(furan-2-yl)methanone
CID 120742263
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 120749036

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The IUPAC name of 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) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride is Cl.NC[C@@H]1CN(C(=O)CCc2nc(-c3ccco3)no2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The InChIKey is OGUQNXLLUSQWSE-RCPFAERMSA-N. The full InChI is InChI=1S/C20H22N4O3.ClH/c21-11-15-12-24(13-16(15)14-5-2-1-3-6-14)19(25)9-8-18-22-20(23-27-18)17-7-4-10-26-17;/h1-7,10,15-16H,8-9,11-13,21H2;1H/t15-,16+;/m1./s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 120743093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).