[2-(4-amino-4-oxobutoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate

C13H25N3O6 — CID 58340912

IUPAC[2-(4-amino-4-oxobutoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate
SMILESCCNC(=O)OCC(COC(=O)NCC)OCCCC(N)=O
InChIInChI=1S/C13H25N3O6/c1-3-15-12(18)21-8-10(9-22-13(19)16-4-2)20-7-5-6-11(14)17/h10H,3-9H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)
InChIKeyXGUZFHBEBYBAON-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.13
Rot. Bonds11

About [2-(4-amino-4-oxobutoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate

[2-(4-amino-4-oxobutoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate (PubChem CID 58340912) has the molecular formula C13H25N3O6 and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-(4-amino-4-oxobutoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate.

Molecular Properties

Compound Name[2-(4-amino-4-oxobutoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate
PubChem CID58340912
Molecular FormulaC13H25N3O6
Molecular Weight319.36 g/mol
Exact Mass319.17
IUPAC Name[2-(4-amino-4-oxobutoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate
SMILESCCNC(=O)OCC(COC(=O)NCC)OCCCC(N)=O
InChIInChI=1S/C13H25N3O6/c1-3-15-12(18)21-8-10(9-22-13(19)16-4-2)20-7-5-6-11(14)17/h10H,3-9H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)
InChIKeyXGUZFHBEBYBAON-UHFFFAOYSA-N
XLogP0.13
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-4-oxobutoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate?
The IUPAC name of [2-(4-amino-4-oxobutoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate (CID 58340912) is [2-(4-amino-4-oxobutoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate.
What is the SMILES notation for [2-(4-amino-4-oxobutoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate?
The canonical SMILES for [2-(4-amino-4-oxobutoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate is CCNC(=O)OCC(COC(=O)NCC)OCCCC(N)=O.
What is the InChIKey of [2-(4-amino-4-oxobutoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate?
The InChIKey is XGUZFHBEBYBAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O6/c1-3-15-12(18)21-8-10(9-22-13(19)16-4-2)20-7-5-6-11(14)17/h10H,3-9H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19).
What are the key properties of [2-(4-amino-4-oxobutoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate?
[2-(4-amino-4-oxobutoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate has a molecular weight of 319.36 g/mol, XLogP of 0.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-4-oxobutoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate is sourced from PubChem (CID 58340912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).