tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate

C8H17N3O2 — CID 61430517

IUPACtert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate
SMILES[H]/N=C(\N)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C8H17N3O2/c1-8(2,3)13-7(12)11(4)5-6(9)10/h5H2,1-4H3,(H3,9,10)
InChIKeyAWOGCTDCOUPHDO-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.79
Rot. Bonds2

About tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate

tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate (PubChem CID 61430517) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate
PubChem CID61430517
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Nametert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate
SMILES[H]/N=C(\N)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C8H17N3O2/c1-8(2,3)13-7(12)11(4)5-6(9)10/h5H2,1-4H3,(H3,9,10)
InChIKeyAWOGCTDCOUPHDO-UHFFFAOYSA-N
XLogP0.79
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate (CID 61430517) is tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate is [H]/N=C(\N)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate?
The InChIKey is AWOGCTDCOUPHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-8(2,3)13-7(12)11(4)5-6(9)10/h5H2,1-4H3,(H3,9,10).
What are the key properties of tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate?
tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate has a molecular weight of 187.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate is sourced from PubChem (CID 61430517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).