[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C18H23NO5 — CID 4984708

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H23NO5/c1-12-7-13(2)10-19(9-12)17(20)11-24-18(21)14-3-4-15-16(8-14)23-6-5-22-15/h3-4,8,12-13H,5-7,9-11H2,1-2H3
InChIKeyRKJWIZWMAIZNRK-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.12
Rot. Bonds3

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 4984708) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID4984708
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H23NO5/c1-12-7-13(2)10-19(9-12)17(20)11-24-18(21)14-3-4-15-16(8-14)23-6-5-22-15/h3-4,8,12-13H,5-7,9-11H2,1-2H3
InChIKeyRKJWIZWMAIZNRK-UHFFFAOYSA-N
XLogP2.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 4984708) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CC1CC(C)CN(C(=O)COC(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is RKJWIZWMAIZNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-12-7-13(2)10-19(9-12)17(20)11-24-18(21)14-3-4-15-16(8-14)23-6-5-22-15/h3-4,8,12-13H,5-7,9-11H2,1-2H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 4984708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).