ethyl 3-fluoro-2-iminopentanoate

C7H12FNO2 — CID 175270794

IUPACethyl 3-fluoro-2-iminopentanoate
SMILES[H]/N=C(/C(=O)OCC)C(F)CC
InChIInChI=1S/C7H12FNO2/c1-3-5(8)6(9)7(10)11-4-2/h5,9H,3-4H2,1-2H3/b9-6+
InChIKeyMYBWOJAUNJSBFD-RMKNXTFCSA-N
MW161.18 g/mol
LogP1.32
Rot. Bonds4

About ethyl 3-fluoro-2-iminopentanoate

ethyl 3-fluoro-2-iminopentanoate (PubChem CID 175270794) has the molecular formula C7H12FNO2 and a molecular weight of 161.18 g/mol. Its IUPAC name is ethyl 3-fluoro-2-iminopentanoate.

Molecular Properties

Compound Nameethyl 3-fluoro-2-iminopentanoate
PubChem CID175270794
Molecular FormulaC7H12FNO2
Molecular Weight161.18 g/mol
Exact Mass161.09
IUPAC Nameethyl 3-fluoro-2-iminopentanoate
SMILES[H]/N=C(/C(=O)OCC)C(F)CC
InChIInChI=1S/C7H12FNO2/c1-3-5(8)6(9)7(10)11-4-2/h5,9H,3-4H2,1-2H3/b9-6+
InChIKeyMYBWOJAUNJSBFD-RMKNXTFCSA-N
XLogP1.32
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-2-iminoacetate
CID 19017716
ethyl 2-[hydroxy(methyl)amino]-2-iminoacetate
CID 24976651
ethyl 2-imino-3-sulfanylpropanoate
CID 23182282
tert-butyl 3-ethyl-2-iminopentanoate
CID 174619481
ethyl 2,2-difluoroacetate;2-fluorobutanoic acid
CID 175869264
ethyl 2-imino-3,3-dimethylbutanoate
CID 134381367
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl (2S)-2,3-difluoropropanoate
CID 129363096
CID 159370772
CID 159370772
CID 142374328
CID 142374328
diethyl (2R)-2-fluoro-3-oxobutanedioate
CID 86309153
diethyl 2,3-difluorobutanedioate
CID 12868425

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2-iminopentanoate?
The IUPAC name of ethyl 3-fluoro-2-iminopentanoate (CID 175270794) is ethyl 3-fluoro-2-iminopentanoate.
What is the SMILES notation for ethyl 3-fluoro-2-iminopentanoate?
The canonical SMILES for ethyl 3-fluoro-2-iminopentanoate is [H]/N=C(/C(=O)OCC)C(F)CC.
What is the InChIKey of ethyl 3-fluoro-2-iminopentanoate?
The InChIKey is MYBWOJAUNJSBFD-RMKNXTFCSA-N. The full InChI is InChI=1S/C7H12FNO2/c1-3-5(8)6(9)7(10)11-4-2/h5,9H,3-4H2,1-2H3/b9-6+.
What are the key properties of ethyl 3-fluoro-2-iminopentanoate?
ethyl 3-fluoro-2-iminopentanoate has a molecular weight of 161.18 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2-iminopentanoate is sourced from PubChem (CID 175270794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).