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

C21H24NO3+ — CID 7034260

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one
SMILESO=C(CC[NH+]1CC[C@H](c2ccccc2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2/p+1/t18-/m0/s1
InChIKeyGZIISXIDAZYOLI-SFHVURJKSA-O
MW338.43 g/mol
LogP2.10
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one (PubChem CID 7034260) has the molecular formula C21H24NO3+ and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one
PubChem CID7034260
Molecular FormulaC21H24NO3+
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one
SMILESO=C(CC[NH+]1CC[C@H](c2ccccc2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2/p+1/t18-/m0/s1
InChIKeyGZIISXIDAZYOLI-SFHVURJKSA-O
XLogP2.10
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one
CID 3553494
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one
CID 6970571
N,N-dibenzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 55334437
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one
CID 178137499
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one
CID 3843306
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
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
3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride
CID 2893298

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one (CID 7034260) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-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-phenylpyrrolidin-1-ium-1-yl]propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one is O=C(CC[NH+]1CC[C@H](c2ccccc2)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one?
The InChIKey is GZIISXIDAZYOLI-SFHVURJKSA-O. The full InChI is InChI=1S/C21H23NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2/p+1/t18-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one has a molecular weight of 338.43 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 7034260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).