[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone

C13H15NO3 — CID 778829

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCCC1
InChIInChI=1S/C13H15NO3/c15-13(14-7-3-4-8-14)12-9-16-10-5-1-2-6-11(10)17-12/h1-2,5-6,12H,3-4,7-9H2/t12-/m0/s1
InChIKeyNQDSGCHYXIQWPV-LBPRGKRZSA-N
MW233.27 g/mol
LogP1.45
Rot. Bonds1

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 778829) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID778829
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCCC1
InChIInChI=1S/C13H15NO3/c15-13(14-7-3-4-8-14)12-9-16-10-5-1-2-6-11(10)17-12/h1-2,5-6,12H,3-4,7-9H2/t12-/m0/s1
InChIKeyNQDSGCHYXIQWPV-LBPRGKRZSA-N
XLogP1.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032725
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone
CID 18164983
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one
CID 62898935
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777489
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone (CID 778829) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1COc2ccccc2O1)N1CCCC1.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NQDSGCHYXIQWPV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO3/c15-13(14-7-3-4-8-14)12-9-16-10-5-1-2-6-11(10)17-12/h1-2,5-6,12H,3-4,7-9H2/t12-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 233.27 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 778829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).