methyl 2-acetylimino-3-methylbutanoate

C8H13NO3 — CID 71373366

IUPACmethyl 2-acetylimino-3-methylbutanoate
SMILESCOC(=O)/C(=N/C(C)=O)C(C)C
InChIInChI=1S/C8H13NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5H,1-4H3/b9-7+
InChIKeyDQZMICMHIBGXKG-VQHVLOKHSA-N
MW171.20 g/mol
LogP0.80
Rot. Bonds2

About methyl 2-acetylimino-3-methylbutanoate

methyl 2-acetylimino-3-methylbutanoate (PubChem CID 71373366) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2-acetylimino-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-acetylimino-3-methylbutanoate
PubChem CID71373366
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 2-acetylimino-3-methylbutanoate
SMILESCOC(=O)/C(=N/C(C)=O)C(C)C
InChIInChI=1S/C8H13NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5H,1-4H3/b9-7+
InChIKeyDQZMICMHIBGXKG-VQHVLOKHSA-N
XLogP0.80
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

4-Isopropyl-5-oxazolone
CID 44475807
Ethyl 2-methyl-3-methyliminobutanoate
CID 12399141
Methyl 3-methoxycarbonylimino-2-methylbutanoate
CID 56631593
(2E)-2-methoxycarbonylimino-3-methylbutanoic acid
CID 89668975
Methyl 2-methyl-3-methyliminobutanoate
CID 123161333
Ethyl 3-methyl-2-methyliminobutanoate
CID 123176701
Ethyl 2-methoxycarbonylimino-3-methylbutanoate
CID 123209502
2-Methoxycarbonylimino-3-methylbutanoic acid
CID 123426687
3-methyl-N-(2-oxooxolan-3-ylidene)butanamide
CID 132045791
3-Methyl-2-propanoyliminobutanoic acid
CID 151105762
4-Propan-2-yl-1,3-oxazole-2,5-dione
CID 175004055
3-(3-Methoxy-3-oxopropanoyl)imino-2-methylbutanoate
CID 22715010

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetylimino-3-methylbutanoate?
The IUPAC name of methyl 2-acetylimino-3-methylbutanoate (CID 71373366) is methyl 2-acetylimino-3-methylbutanoate.
What is the SMILES notation for methyl 2-acetylimino-3-methylbutanoate?
The canonical SMILES for methyl 2-acetylimino-3-methylbutanoate is COC(=O)/C(=N/C(C)=O)C(C)C.
What is the InChIKey of methyl 2-acetylimino-3-methylbutanoate?
The InChIKey is DQZMICMHIBGXKG-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5H,1-4H3/b9-7+.
What are the key properties of methyl 2-acetylimino-3-methylbutanoate?
methyl 2-acetylimino-3-methylbutanoate has a molecular weight of 171.20 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetylimino-3-methylbutanoate is sourced from PubChem (CID 71373366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).