ethyl 3-imino-2-methylpentanoate

C8H15NO2 — CID 54308795

IUPACethyl 3-imino-2-methylpentanoate
SMILES[H]/N=C(\CC)C(C)C(=O)OCC
InChIInChI=1S/C8H15NO2/c1-4-7(9)6(3)8(10)11-5-2/h6,9H,4-5H2,1-3H3/b9-7+
InChIKeySJKOVEOQUIKFJP-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.62
Rot. Bonds4

About ethyl 3-imino-2-methylpentanoate

ethyl 3-imino-2-methylpentanoate (PubChem CID 54308795) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethyl 3-imino-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 3-imino-2-methylpentanoate
PubChem CID54308795
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethyl 3-imino-2-methylpentanoate
SMILES[H]/N=C(\CC)C(C)C(=O)OCC
InChIInChI=1S/C8H15NO2/c1-4-7(9)6(3)8(10)11-5-2/h6,9H,4-5H2,1-3H3/b9-7+
InChIKeySJKOVEOQUIKFJP-VQHVLOKHSA-N
XLogP1.62
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.62
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-imino-2-methylpentanoate?
The IUPAC name of ethyl 3-imino-2-methylpentanoate (CID 54308795) is ethyl 3-imino-2-methylpentanoate.
What is the SMILES notation for ethyl 3-imino-2-methylpentanoate?
The canonical SMILES for ethyl 3-imino-2-methylpentanoate is [H]/N=C(\CC)C(C)C(=O)OCC.
What is the InChIKey of ethyl 3-imino-2-methylpentanoate?
The InChIKey is SJKOVEOQUIKFJP-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-7(9)6(3)8(10)11-5-2/h6,9H,4-5H2,1-3H3/b9-7+.
What are the key properties of ethyl 3-imino-2-methylpentanoate?
ethyl 3-imino-2-methylpentanoate has a molecular weight of 157.21 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imino-2-methylpentanoate is sourced from PubChem (CID 54308795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).