1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride

C21H24ClFN2O3 — CID 120746928

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1F.Cl
InChIInChI=1S/C21H23FN2O3.ClH/c1-27-20-9-7-15(11-17(20)22)19(25)8-10-21(26)24-12-16(18(23)13-24)14-5-3-2-4-6-14;/h2-7,9,11,16,18H,8,10,12-13,23H2,1H3;1H/t16-,18+;/m0./s1
InChIKeyWFQZLXZUWXSJIJ-KUGOCAJQSA-N
MW406.89 g/mol
LogP3.17
Rot. Bonds6

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride (PubChem CID 120746928) has the molecular formula C21H24ClFN2O3 and a molecular weight of 406.89 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
PubChem CID120746928
Molecular FormulaC21H24ClFN2O3
Molecular Weight406.89 g/mol
Exact Mass406.15
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1F.Cl
InChIInChI=1S/C21H23FN2O3.ClH/c1-27-20-9-7-15(11-17(20)22)19(25)8-10-21(26)24-12-16(18(23)13-24)14-5-3-2-4-6-14;/h2-7,9,11,16,18H,8,10,12-13,23H2,1H3;1H/t16-,18+;/m0./s1
InChIKeyWFQZLXZUWXSJIJ-KUGOCAJQSA-N
XLogP3.17
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminopiperidin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119378228
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 120743672
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride
CID 120743715
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 120742100
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689256
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride
CID 120748137
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119635965
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 120748136
1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691608
1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456270

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride (CID 120746928) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride is COc1ccc(C(=O)CCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1F.Cl.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride?
The InChIKey is WFQZLXZUWXSJIJ-KUGOCAJQSA-N. The full InChI is InChI=1S/C21H23FN2O3.ClH/c1-27-20-9-7-15(11-17(20)22)19(25)8-10-21(26)24-12-16(18(23)13-24)14-5-3-2-4-6-14;/h2-7,9,11,16,18H,8,10,12-13,23H2,1H3;1H/t16-,18+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride has a molecular weight of 406.89 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 120746928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).