(E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one

C11H17NO2 — CID 88976973

IUPAC(E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one
SMILESCC/C=C/C(=O)N1CCC[C@H]1C(C)=O
InChIInChI=1S/C11H17NO2/c1-3-4-7-11(14)12-8-5-6-10(12)9(2)13/h4,7,10H,3,5-6,8H2,1-2H3/b7-4+/t10-/m0/s1
InChIKeyZFQTYKASANFUID-QBBOHKLWSA-N
MW195.26 g/mol
LogP1.53
Rot. Bonds3

About (E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one

(E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one (PubChem CID 88976973) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one
PubChem CID88976973
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one
SMILESCC/C=C/C(=O)N1CCC[C@H]1C(C)=O
InChIInChI=1S/C11H17NO2/c1-3-4-7-11(14)12-8-5-6-10(12)9(2)13/h4,7,10H,3,5-6,8H2,1-2H3/b7-4+/t10-/m0/s1
InChIKeyZFQTYKASANFUID-QBBOHKLWSA-N
XLogP1.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one (CID 88976973) is (E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one is CC/C=C/C(=O)N1CCC[C@H]1C(C)=O.
What is the InChIKey of (E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one?
The InChIKey is ZFQTYKASANFUID-QBBOHKLWSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-4-7-11(14)12-8-5-6-10(12)9(2)13/h4,7,10H,3,5-6,8H2,1-2H3/b7-4+/t10-/m0/s1.
What are the key properties of (E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one?
(E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one has a molecular weight of 195.26 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one is sourced from PubChem (CID 88976973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).