ethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate

C16H20NO2+ — CID 123630047

IUPACethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate
SMILESCCOC(=O)C(C=C=[N+]1CCCC1)c1ccccc1
InChIInChI=1S/C16H20NO2/c1-2-19-16(18)15(14-8-4-3-5-9-14)10-13-17-11-6-7-12-17/h3-5,8-10,15H,2,6-7,11-12H2,1H3/q+1
InChIKeyJMOFDMCHEQGEMS-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.37
Rot. Bonds4

About ethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate

ethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate (PubChem CID 123630047) has the molecular formula C16H20NO2+ and a molecular weight of 258.34 g/mol. Its IUPAC name is ethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate.

Molecular Properties

Compound Nameethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate
PubChem CID123630047
Molecular FormulaC16H20NO2+
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Nameethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate
SMILESCCOC(=O)C(C=C=[N+]1CCCC1)c1ccccc1
InChIInChI=1S/C16H20NO2/c1-2-19-16(18)15(14-8-4-3-5-9-14)10-13-17-11-6-7-12-17/h3-5,8-10,15H,2,6-7,11-12H2,1H3/q+1
InChIKeyJMOFDMCHEQGEMS-UHFFFAOYSA-N
XLogP2.37
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate?
The IUPAC name of ethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate (CID 123630047) is ethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate.
What is the SMILES notation for ethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate?
The canonical SMILES for ethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate is CCOC(=O)C(C=C=[N+]1CCCC1)c1ccccc1.
What is the InChIKey of ethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate?
The InChIKey is JMOFDMCHEQGEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO2/c1-2-19-16(18)15(14-8-4-3-5-9-14)10-13-17-11-6-7-12-17/h3-5,8-10,15H,2,6-7,11-12H2,1H3/q+1.
What are the key properties of ethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate?
ethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate has a molecular weight of 258.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate is sourced from PubChem (CID 123630047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).