ethyl 3-(2-methylpropylimino)butanoate

C10H19NO2 — CID 54534452

IUPACethyl 3-(2-methylpropylimino)butanoate
SMILESCCOC(=O)C/C(C)=N/CC(C)C
InChIInChI=1S/C10H19NO2/c1-5-13-10(12)6-9(4)11-7-8(2)3/h8H,5-7H2,1-4H3/b11-9+
InChIKeyYYUFIRQOSVWQIG-PKNBQFBNSA-N
MW185.27 g/mol
LogP2.06
Rot. Bonds5

About ethyl 3-(2-methylpropylimino)butanoate

ethyl 3-(2-methylpropylimino)butanoate (PubChem CID 54534452) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is ethyl 3-(2-methylpropylimino)butanoate.

Molecular Properties

Compound Nameethyl 3-(2-methylpropylimino)butanoate
PubChem CID54534452
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nameethyl 3-(2-methylpropylimino)butanoate
SMILESCCOC(=O)C/C(C)=N/CC(C)C
InChIInChI=1S/C10H19NO2/c1-5-13-10(12)6-9(4)11-7-8(2)3/h8H,5-7H2,1-4H3/b11-9+
InChIKeyYYUFIRQOSVWQIG-PKNBQFBNSA-N
XLogP2.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylpropylimino)butanoate?
The IUPAC name of ethyl 3-(2-methylpropylimino)butanoate (CID 54534452) is ethyl 3-(2-methylpropylimino)butanoate.
What is the SMILES notation for ethyl 3-(2-methylpropylimino)butanoate?
The canonical SMILES for ethyl 3-(2-methylpropylimino)butanoate is CCOC(=O)C/C(C)=N/CC(C)C.
What is the InChIKey of ethyl 3-(2-methylpropylimino)butanoate?
The InChIKey is YYUFIRQOSVWQIG-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H19NO2/c1-5-13-10(12)6-9(4)11-7-8(2)3/h8H,5-7H2,1-4H3/b11-9+.
What are the key properties of ethyl 3-(2-methylpropylimino)butanoate?
ethyl 3-(2-methylpropylimino)butanoate has a molecular weight of 185.27 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylpropylimino)butanoate is sourced from PubChem (CID 54534452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).