ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride

C8H14ClNO2 — CID 171369976

IUPACethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride
SMILESCCOC(=O)C=C1CCNC1.Cl
InChIInChI=1S/C8H13NO2.ClH/c1-2-11-8(10)5-7-3-4-9-6-7;/h5,9H,2-4,6H2,1H3;1H
InChIKeyQLDPZHKVNWDDNG-UHFFFAOYSA-N
MW191.66 g/mol
LogP0.89
Rot. Bonds2

About ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride

ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride (PubChem CID 171369976) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride
PubChem CID171369976
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Nameethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride
SMILESCCOC(=O)C=C1CCNC1.Cl
InChIInChI=1S/C8H13NO2.ClH/c1-2-11-8(10)5-7-3-4-9-6-7;/h5,9H,2-4,6H2,1H3;1H
InChIKeyQLDPZHKVNWDDNG-UHFFFAOYSA-N
XLogP0.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride?
The IUPAC name of ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride (CID 171369976) is ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride.
What is the SMILES notation for ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride?
The canonical SMILES for ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride is CCOC(=O)C=C1CCNC1.Cl.
What is the InChIKey of ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride?
The InChIKey is QLDPZHKVNWDDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.ClH/c1-2-11-8(10)5-7-3-4-9-6-7;/h5,9H,2-4,6H2,1H3;1H.
What are the key properties of ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride?
ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride has a molecular weight of 191.66 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride is sourced from PubChem (CID 171369976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).