ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate

C15H19NO2 — CID 11107610

IUPACethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccccc1)N1CCCC1
InChIInChI=1S/C15H19NO2/c1-2-18-15(17)12-14(16-10-6-7-11-16)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3/b14-12+
InChIKeyKZGMRCVLLIINIQ-WYMLVPIESA-N
MW245.32 g/mol
LogP2.69
Rot. Bonds4

About ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate

ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate (PubChem CID 11107610) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate
PubChem CID11107610
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nameethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccccc1)N1CCCC1
InChIInChI=1S/C15H19NO2/c1-2-18-15(17)12-14(16-10-6-7-11-16)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3/b14-12+
InChIKeyKZGMRCVLLIINIQ-WYMLVPIESA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate?
The IUPAC name of ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate (CID 11107610) is ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate is CCOC(=O)/C=C(\c1ccccc1)N1CCCC1.
What is the InChIKey of ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate?
The InChIKey is KZGMRCVLLIINIQ-WYMLVPIESA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-18-15(17)12-14(16-10-6-7-11-16)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3/b14-12+.
What are the key properties of ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate?
ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate has a molecular weight of 245.32 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate is sourced from PubChem (CID 11107610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).