(Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one

C13H19NO2 — CID 89050233

IUPAC(Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one
SMILESC/C=C\C(=C/C)C(=O)N1CCC[C@H]1C(C)=O
InChIInChI=1S/C13H19NO2/c1-4-7-11(5-2)13(16)14-9-6-8-12(14)10(3)15/h4-5,7,12H,6,8-9H2,1-3H3/b7-4-,11-5+/t12-/m0/s1
InChIKeyCAVJZALNGNTRGT-PHPGXROOSA-N
MW221.30 g/mol
LogP2.09
Rot. Bonds3

About (Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one

(Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one (PubChem CID 89050233) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one.

Molecular Properties

Compound Name(Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one
PubChem CID89050233
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one
SMILESC/C=C\C(=C/C)C(=O)N1CCC[C@H]1C(C)=O
InChIInChI=1S/C13H19NO2/c1-4-7-11(5-2)13(16)14-9-6-8-12(14)10(3)15/h4-5,7,12H,6,8-9H2,1-3H3/b7-4-,11-5+/t12-/m0/s1
InChIKeyCAVJZALNGNTRGT-PHPGXROOSA-N
XLogP2.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one?
The IUPAC name of (Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one (CID 89050233) is (Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one.
What is the SMILES notation for (Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one?
The canonical SMILES for (Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one is C/C=C\C(=C/C)C(=O)N1CCC[C@H]1C(C)=O.
What is the InChIKey of (Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one?
The InChIKey is CAVJZALNGNTRGT-PHPGXROOSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-7-11(5-2)13(16)14-9-6-8-12(14)10(3)15/h4-5,7,12H,6,8-9H2,1-3H3/b7-4-,11-5+/t12-/m0/s1.
What are the key properties of (Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one?
(Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one has a molecular weight of 221.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one is sourced from PubChem (CID 89050233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).