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

C15H19NO3 — CID 974800

IUPAC3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CC[C@H]1COc2ccccc2O1)N1CCCC1
InChIInChI=1S/C15H19NO3/c17-15(16-9-3-4-10-16)8-7-12-11-18-13-5-1-2-6-14(13)19-12/h1-2,5-6,12H,3-4,7-11H2/t12-/m0/s1
InChIKeyNCCIFJZNCDJVMJ-LBPRGKRZSA-N
MW261.32 g/mol
LogP2.23
Rot. Bonds3

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

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 974800) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID974800
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CC[C@H]1COc2ccccc2O1)N1CCCC1
InChIInChI=1S/C15H19NO3/c17-15(16-9-3-4-10-16)8-7-12-11-18-13-5-1-2-6-14(13)19-12/h1-2,5-6,12H,3-4,7-11H2/t12-/m0/s1
InChIKeyNCCIFJZNCDJVMJ-LBPRGKRZSA-N
XLogP2.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one
CID 7647522
1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one
CID 7647518
carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium
CID 11015626
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-morpholin-4-ylethanone
CID 7332710
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51181705
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111270863
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 124758079
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 40620788
1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone
CID 110753812

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 974800) is 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one is O=C(CC[C@H]1COc2ccccc2O1)N1CCCC1.
What is the InChIKey of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is NCCIFJZNCDJVMJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO3/c17-15(16-9-3-4-10-16)8-7-12-11-18-13-5-1-2-6-14(13)19-12/h1-2,5-6,12H,3-4,7-11H2/t12-/m0/s1.
What are the key properties of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 261.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 974800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).