ethyl 3-iminopentanoate

C7H13NO2 — CID 21426798

IUPACethyl 3-iminopentanoate
SMILES[H]/N=C(\CC)CC(=O)OCC
InChIInChI=1S/C7H13NO2/c1-3-6(8)5-7(9)10-4-2/h8H,3-5H2,1-2H3/b8-6+
InChIKeyIJUUKUKRMKNJMO-SOFGYWHQSA-N
MW143.19 g/mol
LogP1.37
Rot. Bonds4

About ethyl 3-iminopentanoate

ethyl 3-iminopentanoate (PubChem CID 21426798) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is ethyl 3-iminopentanoate.

Molecular Properties

Compound Nameethyl 3-iminopentanoate
PubChem CID21426798
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Nameethyl 3-iminopentanoate
SMILES[H]/N=C(\CC)CC(=O)OCC
InChIInChI=1S/C7H13NO2/c1-3-6(8)5-7(9)10-4-2/h8H,3-5H2,1-2H3/b8-6+
InChIKeyIJUUKUKRMKNJMO-SOFGYWHQSA-N
XLogP1.37
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-iminopentanoate?
The IUPAC name of ethyl 3-iminopentanoate (CID 21426798) is ethyl 3-iminopentanoate.
What is the SMILES notation for ethyl 3-iminopentanoate?
The canonical SMILES for ethyl 3-iminopentanoate is [H]/N=C(\CC)CC(=O)OCC.
What is the InChIKey of ethyl 3-iminopentanoate?
The InChIKey is IJUUKUKRMKNJMO-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-6(8)5-7(9)10-4-2/h8H,3-5H2,1-2H3/b8-6+.
What are the key properties of ethyl 3-iminopentanoate?
ethyl 3-iminopentanoate has a molecular weight of 143.19 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iminopentanoate is sourced from PubChem (CID 21426798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).