ethyl 3-acetylimino-2-methylpropanoate

C8H13NO3 — CID 143428373

IUPACethyl 3-acetylimino-2-methylpropanoate
SMILESCCOC(=O)C(C)/C=N/C(C)=O
InChIInChI=1S/C8H13NO3/c1-4-12-8(11)6(2)5-9-7(3)10/h5-6H,4H2,1-3H3/b9-5+
InChIKeySFYRGDXPCSRQFZ-WEVVVXLNSA-N
MW171.20 g/mol
LogP0.80
Rot. Bonds3

About ethyl 3-acetylimino-2-methylpropanoate

ethyl 3-acetylimino-2-methylpropanoate (PubChem CID 143428373) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 3-acetylimino-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-acetylimino-2-methylpropanoate
PubChem CID143428373
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 3-acetylimino-2-methylpropanoate
SMILESCCOC(=O)C(C)/C=N/C(C)=O
InChIInChI=1S/C8H13NO3/c1-4-12-8(11)6(2)5-9-7(3)10/h5-6H,4H2,1-3H3/b9-5+
InChIKeySFYRGDXPCSRQFZ-WEVVVXLNSA-N
XLogP0.80
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.80
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 3-ethyliminopropanoate
CID 7838994
Ethyl 3-methyliminopropanoate
CID 18322596
Ethyl 2-(2-methylpropylideneamino)acetate
CID 20221994
Ethyl 3-butyliminopropanoate
CID 54181998
Ethyl 2-methyl-3-methyliminopropanoate
CID 57007445
Ethyl 3-butylimino-2-methylpropanoate
CID 57183521
Ethyl 3-ethylimino-2-methylpropanoate
CID 57236198
Ethyl 3-tert-butylimino-2-methylpropanoate
CID 57271207
Ethyl 3-carbamoylimino-2-methylpropanoate
CID 57316403
Ethyl 2-methyl-3-propyliminopropanoate
CID 57319007
Methyl[(1-ethoxy-2-ethoxycarbonyl)ethylidene]carbamate
CID 86740383
Ethyl 3-formyliminopropanoate
CID 87555267

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetylimino-2-methylpropanoate?
The IUPAC name of ethyl 3-acetylimino-2-methylpropanoate (CID 143428373) is ethyl 3-acetylimino-2-methylpropanoate.
What is the SMILES notation for ethyl 3-acetylimino-2-methylpropanoate?
The canonical SMILES for ethyl 3-acetylimino-2-methylpropanoate is CCOC(=O)C(C)/C=N/C(C)=O.
What is the InChIKey of ethyl 3-acetylimino-2-methylpropanoate?
The InChIKey is SFYRGDXPCSRQFZ-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-12-8(11)6(2)5-9-7(3)10/h5-6H,4H2,1-3H3/b9-5+.
What are the key properties of ethyl 3-acetylimino-2-methylpropanoate?
ethyl 3-acetylimino-2-methylpropanoate has a molecular weight of 171.20 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetylimino-2-methylpropanoate is sourced from PubChem (CID 143428373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).