methyl 3-amino-3-iminopropanoate

C4H8N2O2 — CID 12716915

IUPACmethyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OC
InChIInChI=1S/C4H8N2O2/c1-8-4(7)2-3(5)6/h2H2,1H3,(H3,5,6)
InChIKeyZPIBCEJYARVVQI-UHFFFAOYSA-N
MW116.12 g/mol
LogP-0.51
Rot. Bonds2

About methyl 3-amino-3-iminopropanoate

methyl 3-amino-3-iminopropanoate (PubChem CID 12716915) has the molecular formula C4H8N2O2 and a molecular weight of 116.12 g/mol. Its IUPAC name is methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-iminopropanoate
PubChem CID12716915
Molecular FormulaC4H8N2O2
Molecular Weight116.12 g/mol
Exact Mass116.06
IUPAC Namemethyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OC
InChIInChI=1S/C4H8N2O2/c1-8-4(7)2-3(5)6/h2H2,1H3,(H3,5,6)
InChIKeyZPIBCEJYARVVQI-UHFFFAOYSA-N
XLogP-0.51
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.51
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 methyl 3-amino-3-iminopropanoate?
The IUPAC name of methyl 3-amino-3-iminopropanoate (CID 12716915) is methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for methyl 3-amino-3-iminopropanoate?
The canonical SMILES for methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OC.
What is the InChIKey of methyl 3-amino-3-iminopropanoate?
The InChIKey is ZPIBCEJYARVVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2/c1-8-4(7)2-3(5)6/h2H2,1H3,(H3,5,6).
What are the key properties of methyl 3-amino-3-iminopropanoate?
methyl 3-amino-3-iminopropanoate has a molecular weight of 116.12 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 12716915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).