acetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate

C13H22N4O5 — CID 173335638

IUPACacetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate
SMILESCC(=O)O.[H]/N=C(\N)C(C#N)=NOC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N4O3.C2H4O2/c1-10(2,3)17-9(16)11(4,5)18-15-7(6-12)8(13)14;1-2(3)4/h1-5H3,(H3,13,14);1H3,(H,3,4)
InChIKeyQICMEAOFPVTWST-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.03
Rot. Bonds4

About acetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate

acetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate (PubChem CID 173335638) has the molecular formula C13H22N4O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is acetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate.

Molecular Properties

Compound Nameacetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate
PubChem CID173335638
Molecular FormulaC13H22N4O5
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Nameacetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate
SMILESCC(=O)O.[H]/N=C(\N)C(C#N)=NOC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N4O3.C2H4O2/c1-10(2,3)17-9(16)11(4,5)18-15-7(6-12)8(13)14;1-2(3)4/h1-5H3,(H3,13,14);1H3,(H,3,4)
InChIKeyQICMEAOFPVTWST-UHFFFAOYSA-N
XLogP1.03
TPSA158.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate?
The IUPAC name of acetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate (CID 173335638) is acetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate.
What is the SMILES notation for acetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate?
The canonical SMILES for acetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate is CC(=O)O.[H]/N=C(\N)C(C#N)=NOC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of acetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate?
The InChIKey is QICMEAOFPVTWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3.C2H4O2/c1-10(2,3)17-9(16)11(4,5)18-15-7(6-12)8(13)14;1-2(3)4/h1-5H3,(H3,13,14);1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate?
acetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate has a molecular weight of 314.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate is sourced from PubChem (CID 173335638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).