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

C17H21NO5 — CID 2580080

IUPAC[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@@H]1CCCCN1C(=O)COC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21NO5/c1-12-4-2-3-7-18(12)16(19)11-23-17(20)13-5-6-14-15(10-13)22-9-8-21-14/h5-6,10,12H,2-4,7-9,11H2,1H3/t12-/m1/s1
InChIKeyYJTOJDMWUZPHNT-GFCCVEGCSA-N
MW319.36 g/mol
LogP2.02
Rot. Bonds3

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

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2580080) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID2580080
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@@H]1CCCCN1C(=O)COC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21NO5/c1-12-4-2-3-7-18(12)16(19)11-23-17(20)13-5-6-14-15(10-13)22-9-8-21-14/h5-6,10,12H,2-4,7-9,11H2,1H3/t12-/m1/s1
InChIKeyYJTOJDMWUZPHNT-GFCCVEGCSA-N
XLogP2.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556660
[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-(2-methylpiperidin-1-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392624
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580378
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973357
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 2582023
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678609
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622112
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46641376
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553647
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2449280
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981241

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2580080) is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is C[C@@H]1CCCCN1C(=O)COC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is YJTOJDMWUZPHNT-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21NO5/c1-12-4-2-3-7-18(12)16(19)11-23-17(20)13-5-6-14-15(10-13)22-9-8-21-14/h5-6,10,12H,2-4,7-9,11H2,1H3/t12-/m1/s1.
What are the key properties of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2580080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).