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

C15H19NO3 — CID 116860043

IUPAC1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
SMILESCC(=O)C(c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C15H19NO3/c1-11(17)15(16-7-3-2-4-8-16)12-5-6-13-14(9-12)19-10-18-13/h5-6,9,15H,2-4,7-8,10H2,1H3
InChIKeyIRQKWYHTQISFOU-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.53
Rot. Bonds3

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

1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one (PubChem CID 116860043) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
PubChem CID116860043
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
SMILESCC(=O)C(c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C15H19NO3/c1-11(17)15(16-7-3-2-4-8-16)12-5-6-13-14(9-12)19-10-18-13/h5-6,9,15H,2-4,7-8,10H2,1H3
InChIKeyIRQKWYHTQISFOU-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine
CID 171532368
1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine
CID 171532316
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 97190102
2-(1,3-benzodioxol-5-yl)-2-(2-ethylpiperidin-1-yl)acetic acid
CID 84749040
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 4011675
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]pentanamide
CID 110287494
2-(1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 4135042
(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026
2-(1,3-benzodioxol-5-yl)-2-morpholin-4-yl-N-(4-propan-2-ylphenyl)acetamide
CID 4134863
(E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide
CID 110306584

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one (CID 116860043) is 1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one is CC(=O)C(c1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one?
The InChIKey is IRQKWYHTQISFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(17)15(16-7-3-2-4-8-16)12-5-6-13-14(9-12)19-10-18-13/h5-6,9,15H,2-4,7-8,10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one?
1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one has a molecular weight of 261.32 g/mol, XLogP of 2.53, 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)-1-piperidin-1-ylpropan-2-one is sourced from PubChem (CID 116860043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).