1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one

C15H19NO3 — CID 19879432

IUPAC1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)(C(=O)c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C15H19NO3/c1-15(2,16-7-3-4-8-16)14(17)11-5-6-12-13(9-11)19-10-18-12/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyQEVPOSURBZYOOK-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.47
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one

1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one (PubChem CID 19879432) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
PubChem CID19879432
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)(C(=O)c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C15H19NO3/c1-15(2,16-7-3-4-8-16)14(17)11-5-6-12-13(9-11)19-10-18-12/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyQEVPOSURBZYOOK-UHFFFAOYSA-N
XLogP2.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
CID 174080903
CID 174080903
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one
CID 116560166
(E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one
CID 122378248
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
1-(1,3-benzodioxole-5-carbonyl)piperidine-2,6-dione
CID 154718540
CID 59303845
CID 59303845
1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 132988641
1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone
CID 163971264
2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide
CID 60997169
N-methyl-N-(2-piperidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 110752384
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012432

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one (CID 19879432) is 1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one is CC(C)(C(=O)c1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one?
The InChIKey is QEVPOSURBZYOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,16-7-3-4-8-16)14(17)11-5-6-12-13(9-11)19-10-18-12/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one?
1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one has a molecular weight of 261.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 19879432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).