ethyl 3-cyclohex-3-en-1-yl-3-pyrrolidin-1-ylpropanoate

C15H25NO2 — CID 64529187

IUPACethyl 3-cyclohex-3-en-1-yl-3-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)CC(C1CC=CCC1)N1CCCC1
InChIInChI=1S/C15H25NO2/c1-2-18-15(17)12-14(16-10-6-7-11-16)13-8-4-3-5-9-13/h3-4,13-14H,2,5-12H2,1H3
InChIKeyDMRDCPSAVVOHAE-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.76
Rot. Bonds5

About ethyl 3-cyclohex-3-en-1-yl-3-pyrrolidin-1-ylpropanoate

ethyl 3-cyclohex-3-en-1-yl-3-pyrrolidin-1-ylpropanoate (PubChem CID 64529187) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is ethyl 3-cyclohex-3-en-1-yl-3-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-cyclohex-3-en-1-yl-3-pyrrolidin-1-ylpropanoate
PubChem CID64529187
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nameethyl 3-cyclohex-3-en-1-yl-3-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)CC(C1CC=CCC1)N1CCCC1
InChIInChI=1S/C15H25NO2/c1-2-18-15(17)12-14(16-10-6-7-11-16)13-8-4-3-5-9-13/h3-4,13-14H,2,5-12H2,1H3
InChIKeyDMRDCPSAVVOHAE-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.76
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-3-en-1-yl-3-pyrrolidin-1-ylpropanoate?
The IUPAC name of ethyl 3-cyclohex-3-en-1-yl-3-pyrrolidin-1-ylpropanoate (CID 64529187) is ethyl 3-cyclohex-3-en-1-yl-3-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for ethyl 3-cyclohex-3-en-1-yl-3-pyrrolidin-1-ylpropanoate?
The canonical SMILES for ethyl 3-cyclohex-3-en-1-yl-3-pyrrolidin-1-ylpropanoate is CCOC(=O)CC(C1CC=CCC1)N1CCCC1.
What is the InChIKey of ethyl 3-cyclohex-3-en-1-yl-3-pyrrolidin-1-ylpropanoate?
The InChIKey is DMRDCPSAVVOHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-2-18-15(17)12-14(16-10-6-7-11-16)13-8-4-3-5-9-13/h3-4,13-14H,2,5-12H2,1H3.
What are the key properties of ethyl 3-cyclohex-3-en-1-yl-3-pyrrolidin-1-ylpropanoate?
ethyl 3-cyclohex-3-en-1-yl-3-pyrrolidin-1-ylpropanoate has a molecular weight of 251.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohex-3-en-1-yl-3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 64529187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).