ethyl 3-cyclopropyliminobutanoate

C9H15NO2 — CID 90894658

IUPACethyl 3-cyclopropyliminobutanoate
SMILESCCOC(=O)C/C(C)=N/C1CC1
InChIInChI=1S/C9H15NO2/c1-3-12-9(11)6-7(2)10-8-4-5-8/h8H,3-6H2,1-2H3/b10-7+
InChIKeyHMVUGJZNYMBWDJ-JXMROGBWSA-N
MW169.22 g/mol
LogP1.56
Rot. Bonds4

About ethyl 3-cyclopropyliminobutanoate

ethyl 3-cyclopropyliminobutanoate (PubChem CID 90894658) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl 3-cyclopropyliminobutanoate.

Molecular Properties

Compound Nameethyl 3-cyclopropyliminobutanoate
PubChem CID90894658
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl 3-cyclopropyliminobutanoate
SMILESCCOC(=O)C/C(C)=N/C1CC1
InChIInChI=1S/C9H15NO2/c1-3-12-9(11)6-7(2)10-8-4-5-8/h8H,3-6H2,1-2H3/b10-7+
InChIKeyHMVUGJZNYMBWDJ-JXMROGBWSA-N
XLogP1.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.56
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-cyclopropyliminobutanoate?
The IUPAC name of ethyl 3-cyclopropyliminobutanoate (CID 90894658) is ethyl 3-cyclopropyliminobutanoate.
What is the SMILES notation for ethyl 3-cyclopropyliminobutanoate?
The canonical SMILES for ethyl 3-cyclopropyliminobutanoate is CCOC(=O)C/C(C)=N/C1CC1.
What is the InChIKey of ethyl 3-cyclopropyliminobutanoate?
The InChIKey is HMVUGJZNYMBWDJ-JXMROGBWSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-12-9(11)6-7(2)10-8-4-5-8/h8H,3-6H2,1-2H3/b10-7+.
What are the key properties of ethyl 3-cyclopropyliminobutanoate?
ethyl 3-cyclopropyliminobutanoate has a molecular weight of 169.22 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyliminobutanoate is sourced from PubChem (CID 90894658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).