(2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one

C16H21NO4 — CID 39854933

IUPAC(2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)[C@H](C)Oc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H21NO4/c1-11-5-7-17(8-6-11)16(18)12(2)21-13-3-4-14-15(9-13)20-10-19-14/h3-4,9,11-12H,5-8,10H2,1-2H3/t12-/m0/s1
InChIKeyISDGOYFHNJIRIN-LBPRGKRZSA-N
MW291.35 g/mol
LogP2.44
Rot. Bonds3

About (2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one

(2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 39854933) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID39854933
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)[C@H](C)Oc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H21NO4/c1-11-5-7-17(8-6-11)16(18)12(2)21-13-3-4-14-15(9-13)20-10-19-14/h3-4,9,11-12H,5-8,10H2,1-2H3/t12-/m0/s1
InChIKeyISDGOYFHNJIRIN-LBPRGKRZSA-N
XLogP2.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 45147871
2-(4-methylphenoxy)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 3876890
2-(4-iodophenoxy)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 171145256
(2R)-1-(4-methylpiperidin-1-yl)-2-phenoxypropan-1-one
CID 670229
(2S)-2-(2,3-dihydro-1H-inden-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 35329051
2-(1,3-benzodioxol-5-yloxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 91946318
1-[(2R)-2-(4-acetylphenoxy)propanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
CID 41410637
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
7-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]oxychromen-2-one
CID 7290736
2-(1,3-benzodioxol-5-yloxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 86287320
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one (CID 39854933) is (2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)[C@H](C)Oc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is ISDGOYFHNJIRIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-5-7-17(8-6-11)16(18)12(2)21-13-3-4-14-15(9-13)20-10-19-14/h3-4,9,11-12H,5-8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one?
(2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 291.35 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 39854933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).