3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one

C20H28N2O3 — CID 124883622

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one
SMILESC[C@H]1[C@H](N2CCCC2)CCN1C(=O)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H28N2O3/c1-15-17(21-9-2-3-10-21)8-11-22(15)20(23)7-5-16-4-6-18-19(14-16)25-13-12-24-18/h4,6,14-15,17H,2-3,5,7-13H2,1H3/t15-,17+/m0/s1
InChIKeyWSXZVDQTJCUNKC-DOTOQJQBSA-N
MW344.46 g/mol
LogP2.48
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 124883622) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one
PubChem CID124883622
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one
SMILESC[C@H]1[C@H](N2CCCC2)CCN1C(=O)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H28N2O3/c1-15-17(21-9-2-3-10-21)8-11-22(15)20(23)7-5-16-4-6-18-19(14-16)25-13-12-24-18/h4,6,14-15,17H,2-3,5,7-13H2,1H3/t15-,17+/m0/s1
InChIKeyWSXZVDQTJCUNKC-DOTOQJQBSA-N
XLogP2.48
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
CID 124573406
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 129428352
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]piperidine-3-carboxylic acid
CID 126786883
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 43040542
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355315
3-(1,3-benzodioxol-5-yl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 158332053
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24576153
3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 51095041
1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
CID 86944671
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate
CID 95150996

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one (CID 124883622) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one is C[C@H]1[C@H](N2CCCC2)CCN1C(=O)CCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is WSXZVDQTJCUNKC-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-15-17(21-9-2-3-10-21)8-11-22(15)20(23)7-5-16-4-6-18-19(14-16)25-13-12-24-18/h4,6,14-15,17H,2-3,5,7-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 344.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124883622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).