1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride

C20H20ClFN2O2 — CID 120746706

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)Cc2coc3cc(F)ccc23)C[C@H]1c1ccccc1
InChIInChI=1S/C20H19FN2O2.ClH/c21-15-6-7-16-14(12-25-19(16)9-15)8-20(24)23-10-17(18(22)11-23)13-4-2-1-3-5-13;/h1-7,9,12,17-18H,8,10-11,22H2;1H/t17-,18+;/m0./s1
InChIKeyJQTXLGHEGXGRED-CJRXIRLBSA-N
MW374.84 g/mol
LogP3.49
Rot. Bonds3

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride (PubChem CID 120746706) has the molecular formula C20H20ClFN2O2 and a molecular weight of 374.84 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride
PubChem CID120746706
Molecular FormulaC20H20ClFN2O2
Molecular Weight374.84 g/mol
Exact Mass374.12
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)Cc2coc3cc(F)ccc23)C[C@H]1c1ccccc1
InChIInChI=1S/C20H19FN2O2.ClH/c21-15-6-7-16-14(12-25-19(16)9-15)8-20(24)23-10-17(18(22)11-23)13-4-2-1-3-5-13;/h1-7,9,12,17-18H,8,10-11,22H2;1H/t17-,18+;/m0./s1
InChIKeyJQTXLGHEGXGRED-CJRXIRLBSA-N
XLogP3.49
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;hydrochloride
CID 120749905
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride
CID 120744335
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone;hydrochloride
CID 120747455
(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167790991
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride
CID 120749831
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 120748674
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,6-dichlorophenyl)ethanone;hydrochloride
CID 120748173
1-(4-aminopiperidin-1-yl)-2-(5-fluoro-1-benzofuran-3-yl)ethanone
CID 110488719
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 72897714
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;hydrochloride
CID 120749619
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 120749062

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride (CID 120746706) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)Cc2coc3cc(F)ccc23)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride?
The InChIKey is JQTXLGHEGXGRED-CJRXIRLBSA-N. The full InChI is InChI=1S/C20H19FN2O2.ClH/c21-15-6-7-16-14(12-25-19(16)9-15)8-20(24)23-10-17(18(22)11-23)13-4-2-1-3-5-13;/h1-7,9,12,17-18H,8,10-11,22H2;1H/t17-,18+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride has a molecular weight of 374.84 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride is sourced from PubChem (CID 120746706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).