ethyl N-(4,7-dimethoxy-1,3-benzodioxol-5-yl)carbamate

C12H15NO6 — CID 121000587

IUPACethyl N-(4,7-dimethoxy-1,3-benzodioxol-5-yl)carbamate
SMILESCCOC(=O)Nc1cc(OC)c2c(c1OC)OCO2
InChIInChI=1S/C12H15NO6/c1-4-17-12(14)13-7-5-8(15-2)10-11(9(7)16-3)19-6-18-10/h5H,4,6H2,1-3H3,(H,13,14)
InChIKeyQWIWALFDFMMQRR-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.00
Rot. Bonds4

About ethyl N-(4,7-dimethoxy-1,3-benzodioxol-5-yl)carbamate

ethyl N-(4,7-dimethoxy-1,3-benzodioxol-5-yl)carbamate (PubChem CID 121000587) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is ethyl N-(4,7-dimethoxy-1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(4,7-dimethoxy-1,3-benzodioxol-5-yl)carbamate
PubChem CID121000587
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Nameethyl N-(4,7-dimethoxy-1,3-benzodioxol-5-yl)carbamate
SMILESCCOC(=O)Nc1cc(OC)c2c(c1OC)OCO2
InChIInChI=1S/C12H15NO6/c1-4-17-12(14)13-7-5-8(15-2)10-11(9(7)16-3)19-6-18-10/h5H,4,6H2,1-3H3,(H,13,14)
InChIKeyQWIWALFDFMMQRR-UHFFFAOYSA-N
XLogP2.00
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl N-(4,7-dimethoxy-1,3-benzodioxol-5-yl)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-(4,7-dimethoxy-1,3-benzodioxol-5-yl)carbamate?
The IUPAC name of ethyl N-(4,7-dimethoxy-1,3-benzodioxol-5-yl)carbamate (CID 121000587) is ethyl N-(4,7-dimethoxy-1,3-benzodioxol-5-yl)carbamate.
What is the SMILES notation for ethyl N-(4,7-dimethoxy-1,3-benzodioxol-5-yl)carbamate?
The canonical SMILES for ethyl N-(4,7-dimethoxy-1,3-benzodioxol-5-yl)carbamate is CCOC(=O)Nc1cc(OC)c2c(c1OC)OCO2.
What is the InChIKey of ethyl N-(4,7-dimethoxy-1,3-benzodioxol-5-yl)carbamate?
The InChIKey is QWIWALFDFMMQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-4-17-12(14)13-7-5-8(15-2)10-11(9(7)16-3)19-6-18-10/h5H,4,6H2,1-3H3,(H,13,14).
What are the key properties of ethyl N-(4,7-dimethoxy-1,3-benzodioxol-5-yl)carbamate?
ethyl N-(4,7-dimethoxy-1,3-benzodioxol-5-yl)carbamate has a molecular weight of 269.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4,7-dimethoxy-1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 121000587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).