2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one

C15H19NO3 — CID 171797905

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19NO3/c1-11(15(17)16-6-2-3-7-16)12-4-5-13-14(10-12)19-9-8-18-13/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyRLPHKDVSLCTIEG-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.18
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 171797905) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID171797905
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19NO3/c1-11(15(17)16-6-2-3-7-16)12-4-5-13-14(10-12)19-9-8-18-13/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyRLPHKDVSLCTIEG-UHFFFAOYSA-N
XLogP2.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 160973628
2-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 110406997
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7830463
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one
CID 95341656
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95302193
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8580928
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 86885705
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 86885851
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide
CID 116843838
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 87000329
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one (CID 171797905) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCCC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is RLPHKDVSLCTIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(15(17)16-6-2-3-7-16)12-4-5-13-14(10-12)19-9-8-18-13/h4-5,10-11H,2-3,6-9H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 261.32 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 171797905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).