1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride

C14H20ClFN2O2 — CID 119410463

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CCCOc2ccc(F)cc2)C1
InChIInChI=1S/C14H19FN2O2.ClH/c15-11-3-5-13(6-4-11)19-9-1-2-14(18)17-8-7-12(16)10-17;/h3-6,12H,1-2,7-10,16H2;1H/t12-;/m1./s1
InChIKeyHCGHTCPLSAGTKT-UTONKHPSSA-N
MW302.78 g/mol
LogP1.97
Rot. Bonds5

About 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride (PubChem CID 119410463) has the molecular formula C14H20ClFN2O2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
PubChem CID119410463
Molecular FormulaC14H20ClFN2O2
Molecular Weight302.78 g/mol
Exact Mass302.12
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CCCOc2ccc(F)cc2)C1
InChIInChI=1S/C14H19FN2O2.ClH/c15-11-3-5-13(6-4-11)19-9-1-2-14(18)17-8-7-12(16)10-17;/h3-6,12H,1-2,7-10,16H2;1H/t12-;/m1./s1
InChIKeyHCGHTCPLSAGTKT-UTONKHPSSA-N
XLogP1.97
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 79031097
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119636236
3-(4-fluorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370418
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119410911
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119517972
1-(4-aminopiperidin-1-yl)-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119373343
4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropoxy]benzamide
CID 124699526
1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119593930
4-(4-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119483805
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 62372715
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one
CID 119636122
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride (CID 119410463) is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride is Cl.N[C@@H]1CCN(C(=O)CCCOc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride?
The InChIKey is HCGHTCPLSAGTKT-UTONKHPSSA-N. The full InChI is InChI=1S/C14H19FN2O2.ClH/c15-11-3-5-13(6-4-11)19-9-1-2-14(18)17-8-7-12(16)10-17;/h3-6,12H,1-2,7-10,16H2;1H/t12-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride has a molecular weight of 302.78 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride is sourced from PubChem (CID 119410463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).