1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride

C16H20ClFN4O2 — CID 119412882

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
SMILESCc1cc(-c2noc(CCC(=O)N3CC[C@@H](N)C3)n2)ccc1F.Cl
InChIInChI=1S/C16H19FN4O2.ClH/c1-10-8-11(2-3-13(10)17)16-19-14(23-20-16)4-5-15(22)21-7-6-12(18)9-21;/h2-3,8,12H,4-7,9,18H2,1H3;1H/t12-;/m1./s1
InChIKeyBSWRNGDHEBIHIR-UTONKHPSSA-N
MW354.81 g/mol
LogP2.10
Rot. Bonds4

About 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride (PubChem CID 119412882) has the molecular formula C16H20ClFN4O2 and a molecular weight of 354.81 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
PubChem CID119412882
Molecular FormulaC16H20ClFN4O2
Molecular Weight354.81 g/mol
Exact Mass354.13
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
SMILESCc1cc(-c2noc(CCC(=O)N3CC[C@@H](N)C3)n2)ccc1F.Cl
InChIInChI=1S/C16H19FN4O2.ClH/c1-10-8-11(2-3-13(10)17)16-19-14(23-20-16)4-5-15(22)21-7-6-12(18)9-21;/h2-3,8,12H,4-7,9,18H2,1H3;1H/t12-;/m1./s1
InChIKeyBSWRNGDHEBIHIR-UTONKHPSSA-N
XLogP2.10
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410614
1-(4-aminopiperidin-1-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119374155
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one
CID 100727819
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119484577
2-[(2S)-4-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholin-2-yl]acetic acid
CID 125120141
4-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 119239171
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410427
1-(3-aminopiperidin-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119377763
1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119469217
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119636417
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124688366
1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119356350

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride (CID 119412882) is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride is Cc1cc(-c2noc(CCC(=O)N3CC[C@@H](N)C3)n2)ccc1F.Cl.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The InChIKey is BSWRNGDHEBIHIR-UTONKHPSSA-N. The full InChI is InChI=1S/C16H19FN4O2.ClH/c1-10-8-11(2-3-13(10)17)16-19-14(23-20-16)4-5-15(22)21-7-6-12(18)9-21;/h2-3,8,12H,4-7,9,18H2,1H3;1H/t12-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride has a molecular weight of 354.81 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119412882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).