1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one

C21H23FNO4+ — CID 6970584

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one
SMILESO=C(CC[NH+]1CC[C@@](O)(c2ccc(F)cc2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22FNO4/c22-17-4-2-16(3-5-17)21(25)8-10-23(14-21)9-7-18(24)15-1-6-19-20(13-15)27-12-11-26-19/h1-6,13,25H,7-12,14H2/p+1/t21-/m0/s1
InChIKeyAQJBPAQLRGUXHB-NRFANRHFSA-O
MW372.42 g/mol
LogP1.35
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one (PubChem CID 6970584) has the molecular formula C21H23FNO4+ and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one
PubChem CID6970584
Molecular FormulaC21H23FNO4+
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one
SMILESO=C(CC[NH+]1CC[C@@](O)(c2ccc(F)cc2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22FNO4/c22-17-4-2-16(3-5-17)21(25)8-10-23(14-21)9-7-18(24)15-1-6-19-20(13-15)27-12-11-26-19/h1-6,13,25H,7-12,14H2/p+1/t21-/m0/s1
InChIKeyAQJBPAQLRGUXHB-NRFANRHFSA-O
XLogP1.35
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one
CID 6970571
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one
CID 3553494
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866218
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 46417934
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one
CID 7034260
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-one
CID 43159876
1-(4-fluorophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 46743523
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide
CID 154861528

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one (CID 6970584) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one is O=C(CC[NH+]1CC[C@@](O)(c2ccc(F)cc2)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one?
The InChIKey is AQJBPAQLRGUXHB-NRFANRHFSA-O. The full InChI is InChI=1S/C21H22FNO4/c22-17-4-2-16(3-5-17)21(25)8-10-23(14-21)9-7-18(24)15-1-6-19-20(13-15)27-12-11-26-19/h1-6,13,25H,7-12,14H2/p+1/t21-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one has a molecular weight of 372.42 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 6970584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).