ethyl 4-imino-2-methylbutanoate

C7H13NO2 — CID 138748361

IUPACethyl 4-imino-2-methylbutanoate
SMILES[H]/N=C/CC(C)C(=O)OCC
InChIInChI=1S/C7H13NO2/c1-3-10-7(9)6(2)4-5-8/h5-6,8H,3-4H2,1-2H3/b8-5+
InChIKeyRZIBZZXIQZKNCT-VMPITWQZSA-N
MW143.19 g/mol
LogP1.23
Rot. Bonds4

About ethyl 4-imino-2-methylbutanoate

ethyl 4-imino-2-methylbutanoate (PubChem CID 138748361) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is ethyl 4-imino-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-imino-2-methylbutanoate
PubChem CID138748361
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Nameethyl 4-imino-2-methylbutanoate
SMILES[H]/N=C/CC(C)C(=O)OCC
InChIInChI=1S/C7H13NO2/c1-3-10-7(9)6(2)4-5-8/h5-6,8H,3-4H2,1-2H3/b8-5+
InChIKeyRZIBZZXIQZKNCT-VMPITWQZSA-N
XLogP1.23
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 ≤ 51.23
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 3-iminopropanoate
CID 22749237
Ethoxycarbonylpropio amide
CID 53757951
Ethyl 3-imino-2-methylpropanoate
CID 54550112
(2,2,2-Trifluoroacetyl) 2-methanimidoylbutanoate
CID 174438641
(2,2,2-trifluoroacetyl) (2R)-4-imino-2-methylbutanoate
CID 174720973
Ethyl 3-imino-2-methylbutanoate
CID 13416748
Methyl 5-imino-4-methylpentanoate
CID 17998012
Ethyl-3-iminopropionate hydrochloride
CID 22749236
Butyl 3-imino-2-methylpropanoate
CID 53647701
Methyl 3-imino-2-methylpropanoate
CID 53852807
Ethyl 2-methanimidoyl-3-methylbutanoate
CID 54079362
Ethyl 5-iminopentanoate
CID 54238217

Frequently Asked Questions

What is the IUPAC name of ethyl 4-imino-2-methylbutanoate?
The IUPAC name of ethyl 4-imino-2-methylbutanoate (CID 138748361) is ethyl 4-imino-2-methylbutanoate.
What is the SMILES notation for ethyl 4-imino-2-methylbutanoate?
The canonical SMILES for ethyl 4-imino-2-methylbutanoate is [H]/N=C/CC(C)C(=O)OCC.
What is the InChIKey of ethyl 4-imino-2-methylbutanoate?
The InChIKey is RZIBZZXIQZKNCT-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-10-7(9)6(2)4-5-8/h5-6,8H,3-4H2,1-2H3/b8-5+.
What are the key properties of ethyl 4-imino-2-methylbutanoate?
ethyl 4-imino-2-methylbutanoate has a molecular weight of 143.19 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-imino-2-methylbutanoate is sourced from PubChem (CID 138748361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).