ethyl 4-carbamoyliminobutanoate

C7H12N2O3 — CID 57241300

IUPACethyl 4-carbamoyliminobutanoate
SMILESCCOC(=O)CCC=NC(N)=O
InChIInChI=1S/C7H12N2O3/c1-2-12-6(10)4-3-5-9-7(8)11/h5H,2-4H2,1H3,(H2,8,11)
InChIKeyNEKMGXVEYQMCKF-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.48
Rot. Bonds4

About ethyl 4-carbamoyliminobutanoate

ethyl 4-carbamoyliminobutanoate (PubChem CID 57241300) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl 4-carbamoyliminobutanoate.

Molecular Properties

Compound Nameethyl 4-carbamoyliminobutanoate
PubChem CID57241300
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Nameethyl 4-carbamoyliminobutanoate
SMILESCCOC(=O)CCC=NC(N)=O
InChIInChI=1S/C7H12N2O3/c1-2-12-6(10)4-3-5-9-7(8)11/h5H,2-4H2,1H3,(H2,8,11)
InChIKeyNEKMGXVEYQMCKF-UHFFFAOYSA-N
XLogP0.48
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.48
H-Bond Donors ≤ 51
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 4-carbamoyliminobutanoate?
The IUPAC name of ethyl 4-carbamoyliminobutanoate (CID 57241300) is ethyl 4-carbamoyliminobutanoate.
What is the SMILES notation for ethyl 4-carbamoyliminobutanoate?
The canonical SMILES for ethyl 4-carbamoyliminobutanoate is CCOC(=O)CCC=NC(N)=O.
What is the InChIKey of ethyl 4-carbamoyliminobutanoate?
The InChIKey is NEKMGXVEYQMCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-2-12-6(10)4-3-5-9-7(8)11/h5H,2-4H2,1H3,(H2,8,11).
What are the key properties of ethyl 4-carbamoyliminobutanoate?
ethyl 4-carbamoyliminobutanoate has a molecular weight of 172.18 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyliminobutanoate is sourced from PubChem (CID 57241300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).