ethyl 3-[cyclohex-2-en-1-yl(ethyl)amino]propanoate

C13H23NO2 — CID 118137517

IUPACethyl 3-[cyclohex-2-en-1-yl(ethyl)amino]propanoate
SMILESCCOC(=O)CCN(CC)C1C=CCCC1
InChIInChI=1S/C13H23NO2/c1-3-14(11-10-13(15)16-4-2)12-8-6-5-7-9-12/h6,8,12H,3-5,7,9-11H2,1-2H3
InChIKeyYTYXYLGIQPPRNO-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.37
Rot. Bonds6

About ethyl 3-[cyclohex-2-en-1-yl(ethyl)amino]propanoate

ethyl 3-[cyclohex-2-en-1-yl(ethyl)amino]propanoate (PubChem CID 118137517) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethyl 3-[cyclohex-2-en-1-yl(ethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[cyclohex-2-en-1-yl(ethyl)amino]propanoate
PubChem CID118137517
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethyl 3-[cyclohex-2-en-1-yl(ethyl)amino]propanoate
SMILESCCOC(=O)CCN(CC)C1C=CCCC1
InChIInChI=1S/C13H23NO2/c1-3-14(11-10-13(15)16-4-2)12-8-6-5-7-9-12/h6,8,12H,3-5,7,9-11H2,1-2H3
InChIKeyYTYXYLGIQPPRNO-UHFFFAOYSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyclohex-2-en-1-yl(ethyl)amino]propanoate?
The IUPAC name of ethyl 3-[cyclohex-2-en-1-yl(ethyl)amino]propanoate (CID 118137517) is ethyl 3-[cyclohex-2-en-1-yl(ethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[cyclohex-2-en-1-yl(ethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[cyclohex-2-en-1-yl(ethyl)amino]propanoate is CCOC(=O)CCN(CC)C1C=CCCC1.
What is the InChIKey of ethyl 3-[cyclohex-2-en-1-yl(ethyl)amino]propanoate?
The InChIKey is YTYXYLGIQPPRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-14(11-10-13(15)16-4-2)12-8-6-5-7-9-12/h6,8,12H,3-5,7,9-11H2,1-2H3.
What are the key properties of ethyl 3-[cyclohex-2-en-1-yl(ethyl)amino]propanoate?
ethyl 3-[cyclohex-2-en-1-yl(ethyl)amino]propanoate has a molecular weight of 225.33 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyclohex-2-en-1-yl(ethyl)amino]propanoate is sourced from PubChem (CID 118137517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).