ethyl 2-methyliminopentanoate

C8H15NO2 — CID 123582339

IUPACethyl 2-methyliminopentanoate
SMILESCCC/C(=N\C)C(=O)OCC
InChIInChI=1S/C8H15NO2/c1-4-6-7(9-3)8(10)11-5-2/h4-6H2,1-3H3/b9-7+
InChIKeyJWCFKKHOITUSKH-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.42
Rot. Bonds4

About ethyl 2-methyliminopentanoate

ethyl 2-methyliminopentanoate (PubChem CID 123582339) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethyl 2-methyliminopentanoate.

Molecular Properties

Compound Nameethyl 2-methyliminopentanoate
PubChem CID123582339
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethyl 2-methyliminopentanoate
SMILESCCC/C(=N\C)C(=O)OCC
InChIInChI=1S/C8H15NO2/c1-4-6-7(9-3)8(10)11-5-2/h4-6H2,1-3H3/b9-7+
InChIKeyJWCFKKHOITUSKH-VQHVLOKHSA-N
XLogP1.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethyl-2H-azirine-3-carboxylate
CID 12803929
Ethyl 3-(methylimino)butanoate
CID 12399140
Ethyl 2-methyliminobutanoate
CID 18322595
Pentyl 3-butyliminobutanoate
CID 19796778
Pentyl 3-pentyliminobutanoate
CID 19796794
Pentyl 3-hexyliminobutanoate
CID 19796805
Methyl 2-methyliminobutanoate
CID 20717772
Ethyl 2-(methylimino)-4-oxohexanoate
CID 23397407
Ethyl 2-methylimino-4-oxopentanoate
CID 23397408
Ethyl 3,4,5,6-tetrahydropyridine-2-carboxylate
CID 45082140
Ethyl 3,4-dihydro-2H-pyrrole-5-carboxylate
CID 45089932
Diethyl 3-methyliminopentanedioate
CID 53687816

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyliminopentanoate?
The IUPAC name of ethyl 2-methyliminopentanoate (CID 123582339) is ethyl 2-methyliminopentanoate.
What is the SMILES notation for ethyl 2-methyliminopentanoate?
The canonical SMILES for ethyl 2-methyliminopentanoate is CCC/C(=N\C)C(=O)OCC.
What is the InChIKey of ethyl 2-methyliminopentanoate?
The InChIKey is JWCFKKHOITUSKH-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-6-7(9-3)8(10)11-5-2/h4-6H2,1-3H3/b9-7+.
What are the key properties of ethyl 2-methyliminopentanoate?
ethyl 2-methyliminopentanoate has a molecular weight of 157.21 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyliminopentanoate is sourced from PubChem (CID 123582339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).