ethyl 2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoacetate

C12H19NO3 — CID 28710174

IUPACethyl 2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C12H19NO3/c1-2-16-12(15)11(14)13-9-8-10-6-4-3-5-7-10/h6H,2-5,7-9H2,1H3,(H,13,14)
InChIKeyTUSQIZNKTXCWTI-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.56
Rot. Bonds4

About ethyl 2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoacetate

ethyl 2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoacetate (PubChem CID 28710174) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoacetate
PubChem CID28710174
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl 2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C12H19NO3/c1-2-16-12(15)11(14)13-9-8-10-6-4-3-5-7-10/h6H,2-5,7-9H2,1H3,(H,13,14)
InChIKeyTUSQIZNKTXCWTI-UHFFFAOYSA-N
XLogP1.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoacetate (CID 28710174) is ethyl 2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoacetate is CCOC(=O)C(=O)NCCC1=CCCCC1.
What is the InChIKey of ethyl 2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoacetate?
The InChIKey is TUSQIZNKTXCWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-16-12(15)11(14)13-9-8-10-6-4-3-5-7-10/h6H,2-5,7-9H2,1H3,(H,13,14).
What are the key properties of ethyl 2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoacetate?
ethyl 2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoacetate has a molecular weight of 225.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoacetate is sourced from PubChem (CID 28710174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).