[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C16H19NO5 — CID 2346264

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H19NO5/c1-11-4-6-17(7-5-11)15(18)9-20-16(19)12-2-3-13-14(8-12)22-10-21-13/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyVVYNOESXUGCITO-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.83
Rot. Bonds3

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2346264) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2346264
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H19NO5/c1-11-4-6-17(7-5-11)15(18)9-20-16(19)12-2-3-13-14(8-12)22-10-21-13/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyVVYNOESXUGCITO-UHFFFAOYSA-N
XLogP1.83
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 2346264) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is CC1CCN(C(=O)COC(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is VVYNOESXUGCITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-11-4-6-17(7-5-11)15(18)9-20-16(19)12-2-3-13-14(8-12)22-10-21-13/h2-3,8,11H,4-7,9-10H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2346264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).