tert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]carbamate

C9H17N3O3 — CID 166495021

IUPACtert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]carbamate
SMILESC/N=C/NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17N3O3/c1-9(2,3)15-8(14)11-5-7(13)12-6-10-4/h6H,5H2,1-4H3,(H,11,14)(H,10,12,13)
InChIKeyATDOPKUTLALRKU-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.29
Rot. Bonds3

About tert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]carbamate

tert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]carbamate (PubChem CID 166495021) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is tert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]carbamate
PubChem CID166495021
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Nametert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]carbamate
SMILESC/N=C/NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17N3O3/c1-9(2,3)15-8(14)11-5-7(13)12-6-10-4/h6H,5H2,1-4H3,(H,11,14)(H,10,12,13)
InChIKeyATDOPKUTLALRKU-UHFFFAOYSA-N
XLogP0.29
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]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 tert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]carbamate (CID 166495021) is tert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]carbamate is C/N=C/NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]carbamate?
The InChIKey is ATDOPKUTLALRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-9(2,3)15-8(14)11-5-7(13)12-6-10-4/h6H,5H2,1-4H3,(H,11,14)(H,10,12,13).
What are the key properties of tert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]carbamate?
tert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]carbamate has a molecular weight of 215.25 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(methyliminomethylamino)-2-oxoethyl]carbamate is sourced from PubChem (CID 166495021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).