1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one

C21H22FNO3 — CID 110424663

IUPAC1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCc1ccc(F)cc1)N1CCC(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H22FNO3/c22-18-7-4-15(5-8-18)2-1-3-21(24)23-11-10-17(13-23)16-6-9-19-20(12-16)26-14-25-19/h4-9,12,17H,1-3,10-11,13-14H2
InChIKeySOXCIIMBDFTYCO-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.89
Rot. Bonds5

About 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one

1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one (PubChem CID 110424663) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
PubChem CID110424663
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCc1ccc(F)cc1)N1CCC(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H22FNO3/c22-18-7-4-15(5-8-18)2-1-3-21(24)23-11-10-17(13-23)16-6-9-19-20(12-16)26-14-25-19/h4-9,12,17H,1-3,10-11,13-14H2
InChIKeySOXCIIMBDFTYCO-UHFFFAOYSA-N
XLogP3.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone
CID 124761342
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 110667413
4-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 82486693
5-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]pentan-1-one
CID 57153662
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
1-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 94929566
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 91946459
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 110618207
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 94919298
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 100718843

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one (CID 110424663) is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one is O=C(CCCc1ccc(F)cc1)N1CCC(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one?
The InChIKey is SOXCIIMBDFTYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c22-18-7-4-15(5-8-18)2-1-3-21(24)23-11-10-17(13-23)16-6-9-19-20(12-16)26-14-25-19/h4-9,12,17H,1-3,10-11,13-14H2.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one?
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one has a molecular weight of 355.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 110424663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).