[(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C15H19NO4 — CID 844450

IUPAC[(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCN1CCC[C@@H](OC(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C15H19NO4/c1-16-6-2-3-12(10-16)20-15(17)11-4-5-13-14(9-11)19-8-7-18-13/h4-5,9,12H,2-3,6-8,10H2,1H3/t12-/m1/s1
InChIKeyUTULJXQFQBJKBN-GFCCVEGCSA-N
MW277.32 g/mol
LogP1.71
Rot. Bonds2

About [(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 844450) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is [(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID844450
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name[(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCN1CCC[C@@H](OC(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C15H19NO4/c1-16-6-2-3-12(10-16)20-15(17)11-4-5-13-14(9-11)19-8-7-18-13/h4-5,9,12H,2-3,6-8,10H2,1H3/t12-/m1/s1
InChIKeyUTULJXQFQBJKBN-GFCCVEGCSA-N
XLogP1.71
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Related Compounds

(1-methylpiperidin-3-yl) 4-cyanobenzoate
CID 4171248
[(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate
CID 806606
(1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate
CID 4622745
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 86313906
(1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride
CID 18776230
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204710
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 71642618
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580378
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone
CID 81330292
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491169
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580080

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 844450) is [(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CN1CCC[C@@H](OC(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of [(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is UTULJXQFQBJKBN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19NO4/c1-16-6-2-3-12(10-16)20-15(17)11-4-5-13-14(9-11)19-8-7-18-13/h4-5,9,12H,2-3,6-8,10H2,1H3/t12-/m1/s1.
What are the key properties of [(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 844450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).