ethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate

C12H15NO4 — CID 15229637

IUPACethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate
SMILESCCOC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO4/c1-2-15-12(14)13-6-5-9-3-4-10-11(7-9)17-8-16-10/h3-4,7H,2,5-6,8H2,1H3,(H,13,14)
InChIKeyPYFJGCCPOMVHEM-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.70
Rot. Bonds4

About ethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate

ethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate (PubChem CID 15229637) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is ethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate
PubChem CID15229637
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nameethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate
SMILESCCOC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO4/c1-2-15-12(14)13-6-5-9-3-4-10-11(7-9)17-8-16-10/h3-4,7H,2,5-6,8H2,1H3,(H,13,14)
InChIKeyPYFJGCCPOMVHEM-UHFFFAOYSA-N
XLogP1.70
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate 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 ethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate?
The IUPAC name of ethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate (CID 15229637) is ethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate?
The canonical SMILES for ethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate is CCOC(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate?
The InChIKey is PYFJGCCPOMVHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-15-12(14)13-6-5-9-3-4-10-11(7-9)17-8-16-10/h3-4,7H,2,5-6,8H2,1H3,(H,13,14).
What are the key properties of ethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate?
ethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate has a molecular weight of 237.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(1,3-benzodioxol-5-yl)ethyl]carbamate is sourced from PubChem (CID 15229637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).