ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate

C11H15NO2 — CID 11389929

IUPACethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate
SMILESC#CCN1CCC/C1=C\C(=O)OCC
InChIInChI=1S/C11H15NO2/c1-3-7-12-8-5-6-10(12)9-11(13)14-4-2/h1,9H,4-8H2,2H3/b10-9+
InChIKeyPTAANIJZJLNHSV-MDZDMXLPSA-N
MW193.25 g/mol
LogP1.16
Rot. Bonds3

About ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate

ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate (PubChem CID 11389929) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate
PubChem CID11389929
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nameethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate
SMILESC#CCN1CCC/C1=C\C(=O)OCC
InChIInChI=1S/C11H15NO2/c1-3-7-12-8-5-6-10(12)9-11(13)14-4-2/h1,9H,4-8H2,2H3/b10-9+
InChIKeyPTAANIJZJLNHSV-MDZDMXLPSA-N
XLogP1.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate (CID 11389929) is ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate is C#CCN1CCC/C1=C\C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate?
The InChIKey is PTAANIJZJLNHSV-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-7-12-8-5-6-10(12)9-11(13)14-4-2/h1,9H,4-8H2,2H3/b10-9+.
What are the key properties of ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate?
ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate has a molecular weight of 193.25 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 (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate is sourced from PubChem (CID 11389929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).