ethyl 3-amino-3-iminopropanoate

C5H10N2O2 — CID 4599837

IUPACethyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCC
InChIInChI=1S/C5H10N2O2/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H3,6,7)
InChIKeyHSDKTLKBDJXJQU-UHFFFAOYSA-N
MW130.15 g/mol
LogP-0.12
Rot. Bonds3

About ethyl 3-amino-3-iminopropanoate

ethyl 3-amino-3-iminopropanoate (PubChem CID 4599837) has the molecular formula C5H10N2O2 and a molecular weight of 130.15 g/mol. Its IUPAC name is ethyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-iminopropanoate
PubChem CID4599837
Molecular FormulaC5H10N2O2
Molecular Weight130.15 g/mol
Exact Mass130.07
IUPAC Nameethyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCC
InChIInChI=1S/C5H10N2O2/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H3,6,7)
InChIKeyHSDKTLKBDJXJQU-UHFFFAOYSA-N
XLogP-0.12
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 5-0.12
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 ethyl 3-amino-3-iminopropanoate?
The IUPAC name of ethyl 3-amino-3-iminopropanoate (CID 4599837) is ethyl 3-amino-3-iminopropanoate.
What is the SMILES notation for ethyl 3-amino-3-iminopropanoate?
The canonical SMILES for ethyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCC.
What is the InChIKey of ethyl 3-amino-3-iminopropanoate?
The InChIKey is HSDKTLKBDJXJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H3,6,7).
What are the key properties of ethyl 3-amino-3-iminopropanoate?
ethyl 3-amino-3-iminopropanoate has a molecular weight of 130.15 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 4599837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).