ethyl 2-cyclohex-3-en-1-yl-2-(prop-2-ynylamino)acetate

C13H19NO2 — CID 62365994

IUPACethyl 2-cyclohex-3-en-1-yl-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OCC)C1CC=CCC1
InChIInChI=1S/C13H19NO2/c1-3-10-14-12(13(15)16-4-2)11-8-6-5-7-9-11/h1,5-6,11-12,14H,4,7-10H2,2H3
InChIKeyWSVSBIPTROJICO-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.50
Rot. Bonds5

About ethyl 2-cyclohex-3-en-1-yl-2-(prop-2-ynylamino)acetate

ethyl 2-cyclohex-3-en-1-yl-2-(prop-2-ynylamino)acetate (PubChem CID 62365994) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl 2-cyclohex-3-en-1-yl-2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Nameethyl 2-cyclohex-3-en-1-yl-2-(prop-2-ynylamino)acetate
PubChem CID62365994
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl 2-cyclohex-3-en-1-yl-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OCC)C1CC=CCC1
InChIInChI=1S/C13H19NO2/c1-3-10-14-12(13(15)16-4-2)11-8-6-5-7-9-11/h1,5-6,11-12,14H,4,7-10H2,2H3
InChIKeyWSVSBIPTROJICO-UHFFFAOYSA-N
XLogP1.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohex-3-en-1-yl-2-(prop-2-ynylamino)acetate?
The IUPAC name of ethyl 2-cyclohex-3-en-1-yl-2-(prop-2-ynylamino)acetate (CID 62365994) is ethyl 2-cyclohex-3-en-1-yl-2-(prop-2-ynylamino)acetate.
What is the SMILES notation for ethyl 2-cyclohex-3-en-1-yl-2-(prop-2-ynylamino)acetate?
The canonical SMILES for ethyl 2-cyclohex-3-en-1-yl-2-(prop-2-ynylamino)acetate is C#CCNC(C(=O)OCC)C1CC=CCC1.
What is the InChIKey of ethyl 2-cyclohex-3-en-1-yl-2-(prop-2-ynylamino)acetate?
The InChIKey is WSVSBIPTROJICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-10-14-12(13(15)16-4-2)11-8-6-5-7-9-11/h1,5-6,11-12,14H,4,7-10H2,2H3.
What are the key properties of ethyl 2-cyclohex-3-en-1-yl-2-(prop-2-ynylamino)acetate?
ethyl 2-cyclohex-3-en-1-yl-2-(prop-2-ynylamino)acetate has a molecular weight of 221.30 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohex-3-en-1-yl-2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 62365994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).