[2-formyl-3-(methylcarbamoyloxy)propyl] N-methylcarbamate

C8H14N2O5 — CID 126554851

IUPAC[2-formyl-3-(methylcarbamoyloxy)propyl] N-methylcarbamate
SMILESCNC(=O)OCC(C=O)COC(=O)NC
InChIInChI=1S/C8H14N2O5/c1-9-7(12)14-4-6(3-11)5-15-8(13)10-2/h3,6H,4-5H2,1-2H3,(H,9,12)(H,10,13)
InChIKeyXZNZXLGWELLWHA-UHFFFAOYSA-N
MW218.21 g/mol
LogP-0.49
Rot. Bonds5

About [2-formyl-3-(methylcarbamoyloxy)propyl] N-methylcarbamate

[2-formyl-3-(methylcarbamoyloxy)propyl] N-methylcarbamate (PubChem CID 126554851) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is [2-formyl-3-(methylcarbamoyloxy)propyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-formyl-3-(methylcarbamoyloxy)propyl] N-methylcarbamate
PubChem CID126554851
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name[2-formyl-3-(methylcarbamoyloxy)propyl] N-methylcarbamate
SMILESCNC(=O)OCC(C=O)COC(=O)NC
InChIInChI=1S/C8H14N2O5/c1-9-7(12)14-4-6(3-11)5-15-8(13)10-2/h3,6H,4-5H2,1-2H3,(H,9,12)(H,10,13)
InChIKeyXZNZXLGWELLWHA-UHFFFAOYSA-N
XLogP-0.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-formyl-3-(methylcarbamoyloxy)propyl] N-methylcarbamate?
The IUPAC name of [2-formyl-3-(methylcarbamoyloxy)propyl] N-methylcarbamate (CID 126554851) is [2-formyl-3-(methylcarbamoyloxy)propyl] N-methylcarbamate.
What is the SMILES notation for [2-formyl-3-(methylcarbamoyloxy)propyl] N-methylcarbamate?
The canonical SMILES for [2-formyl-3-(methylcarbamoyloxy)propyl] N-methylcarbamate is CNC(=O)OCC(C=O)COC(=O)NC.
What is the InChIKey of [2-formyl-3-(methylcarbamoyloxy)propyl] N-methylcarbamate?
The InChIKey is XZNZXLGWELLWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-9-7(12)14-4-6(3-11)5-15-8(13)10-2/h3,6H,4-5H2,1-2H3,(H,9,12)(H,10,13).
What are the key properties of [2-formyl-3-(methylcarbamoyloxy)propyl] N-methylcarbamate?
[2-formyl-3-(methylcarbamoyloxy)propyl] N-methylcarbamate has a molecular weight of 218.21 g/mol, XLogP of -0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-3-(methylcarbamoyloxy)propyl] N-methylcarbamate is sourced from PubChem (CID 126554851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).