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

C9H15NO2 — CID 639785

IUPACethyl (E)-3-pyrrolidin-1-ylprop-2-enoate
SMILESCCOC(=O)/C=C/N1CCCC1
InChIInChI=1S/C9H15NO2/c1-2-12-9(11)5-8-10-6-3-4-7-10/h5,8H,2-4,6-7H2,1H3/b8-5+
InChIKeyVFFHLZJSZHWXAJ-VMPITWQZSA-N
MW169.22 g/mol
LogP1.16
Rot. Bonds3

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

ethyl (E)-3-pyrrolidin-1-ylprop-2-enoate (PubChem CID 639785) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl (E)-3-pyrrolidin-1-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-pyrrolidin-1-ylprop-2-enoate
PubChem CID639785
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl (E)-3-pyrrolidin-1-ylprop-2-enoate
SMILESCCOC(=O)/C=C/N1CCCC1
InChIInChI=1S/C9H15NO2/c1-2-12-9(11)5-8-10-6-3-4-7-10/h5,8H,2-4,6-7H2,1H3/b8-5+
InChIKeyVFFHLZJSZHWXAJ-VMPITWQZSA-N
XLogP1.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.16
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-pyrrolidin-1-ylprop-2-enoate?
The IUPAC name of ethyl (E)-3-pyrrolidin-1-ylprop-2-enoate (CID 639785) is ethyl (E)-3-pyrrolidin-1-ylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-pyrrolidin-1-ylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-pyrrolidin-1-ylprop-2-enoate is CCOC(=O)/C=C/N1CCCC1.
What is the InChIKey of ethyl (E)-3-pyrrolidin-1-ylprop-2-enoate?
The InChIKey is VFFHLZJSZHWXAJ-VMPITWQZSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-12-9(11)5-8-10-6-3-4-7-10/h5,8H,2-4,6-7H2,1H3/b8-5+.
What are the key properties of ethyl (E)-3-pyrrolidin-1-ylprop-2-enoate?
ethyl (E)-3-pyrrolidin-1-ylprop-2-enoate has a molecular weight of 169.22 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-pyrrolidin-1-ylprop-2-enoate is sourced from PubChem (CID 639785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).