ethyl 3-amino-3-methyliminopropanoate

C6H12N2O2 — CID 20567865

IUPACethyl 3-amino-3-methyliminopropanoate
SMILESCCOC(=O)C/C(N)=N/C
InChIInChI=1S/C6H12N2O2/c1-3-10-6(9)4-5(7)8-2/h3-4H2,1-2H3,(H2,7,8)
InChIKeyFLGHINHPPHGAKW-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.07
Rot. Bonds3

About ethyl 3-amino-3-methyliminopropanoate

ethyl 3-amino-3-methyliminopropanoate (PubChem CID 20567865) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is ethyl 3-amino-3-methyliminopropanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-methyliminopropanoate
PubChem CID20567865
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC Nameethyl 3-amino-3-methyliminopropanoate
SMILESCCOC(=O)C/C(N)=N/C
InChIInChI=1S/C6H12N2O2/c1-3-10-6(9)4-5(7)8-2/h3-4H2,1-2H3,(H2,7,8)
InChIKeyFLGHINHPPHGAKW-UHFFFAOYSA-N
XLogP-0.07
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
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 ethyl 3-amino-3-methyliminopropanoate?
The IUPAC name of ethyl 3-amino-3-methyliminopropanoate (CID 20567865) is ethyl 3-amino-3-methyliminopropanoate.
What is the SMILES notation for ethyl 3-amino-3-methyliminopropanoate?
The canonical SMILES for ethyl 3-amino-3-methyliminopropanoate is CCOC(=O)C/C(N)=N/C.
What is the InChIKey of ethyl 3-amino-3-methyliminopropanoate?
The InChIKey is FLGHINHPPHGAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2/c1-3-10-6(9)4-5(7)8-2/h3-4H2,1-2H3,(H2,7,8).
What are the key properties of ethyl 3-amino-3-methyliminopropanoate?
ethyl 3-amino-3-methyliminopropanoate has a molecular weight of 144.17 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-methyliminopropanoate is sourced from PubChem (CID 20567865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).