[2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate

C12H21N3O6 — CID 130427850

IUPAC[2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate
SMILESC=NC(=O)OCC(CC)(COC(=O)NC)COC(=O)NC
InChIInChI=1S/C12H21N3O6/c1-5-12(6-19-9(16)13-2,7-20-10(17)14-3)8-21-11(18)15-4/h2,5-8H2,1,3-4H3,(H,14,17)(H,15,18)
InChIKeyPWJFUHFKNHQZIA-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.93
Rot. Bonds7

About [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate

[2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate (PubChem CID 130427850) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate
PubChem CID130427850
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name[2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate
SMILESC=NC(=O)OCC(CC)(COC(=O)NC)COC(=O)NC
InChIInChI=1S/C12H21N3O6/c1-5-12(6-19-9(16)13-2,7-20-10(17)14-3)8-21-11(18)15-4/h2,5-8H2,1,3-4H3,(H,14,17)(H,15,18)
InChIKeyPWJFUHFKNHQZIA-UHFFFAOYSA-N
XLogP0.93
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate 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-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate?
The IUPAC name of [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate (CID 130427850) is [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate.
What is the SMILES notation for [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate?
The canonical SMILES for [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate is C=NC(=O)OCC(CC)(COC(=O)NC)COC(=O)NC.
What is the InChIKey of [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate?
The InChIKey is PWJFUHFKNHQZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-5-12(6-19-9(16)13-2,7-20-10(17)14-3)8-21-11(18)15-4/h2,5-8H2,1,3-4H3,(H,14,17)(H,15,18).
What are the key properties of [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate?
[2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate has a molecular weight of 303.32 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoyloxymethyl)-2-(methylidenecarbamoyloxymethyl)butyl] N-methylcarbamate is sourced from PubChem (CID 130427850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).