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

C21H23NO3 — CID 667446

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
SMILESO=C(CCN1CC[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/t18-/m0/s1
InChIKeyGZIISXIDAZYOLI-SFHVURJKSA-N
MW337.42 g/mol
LogP3.52
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one (PubChem CID 667446) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
PubChem CID667446
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
SMILESO=C(CCN1CC[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/t18-/m0/s1
InChIKeyGZIISXIDAZYOLI-SFHVURJKSA-N
XLogP3.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one
CID 178137392
(NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine
CID 7367290
3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one
CID 178137482
1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137455
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one
CID 3843306
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride
CID 53313539
1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 178137195
1-(3,4-dimethoxyphenyl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 745591
7-[3-[3-(4-fluorophenyl)pyrrolidin-1-yl]propanoyl]-2,3-dihydrochromen-4-one
CID 178137479
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 731793
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-benzoxathiin-7-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137267

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one (CID 667446) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-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-yl]propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one is O=C(CCN1CC[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-yl]propan-1-one?
The InChIKey is GZIISXIDAZYOLI-SFHVURJKSA-N. 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/t18-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one has a molecular weight of 337.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 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-phenylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 667446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).