4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione

C14H15NO2 — CID 57310756

IUPAC4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
SMILESO=C(C=Cc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C14H15NO2/c16-13(14(17)15-10-4-5-11-15)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2
InChIKeyIEGJBUVBBUGGGX-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.89
Rot. Bonds3

About 4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione

4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione (PubChem CID 57310756) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione.

Molecular Properties

Compound Name4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
PubChem CID57310756
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
SMILESO=C(C=Cc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C14H15NO2/c16-13(14(17)15-10-4-5-11-15)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2
InChIKeyIEGJBUVBBUGGGX-UHFFFAOYSA-N
XLogP1.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione
CID 57235481
(E)-N-[(Z)-3-oxo-1-phenyl-3-pyrrolidin-1-ylprop-1-en-2-yl]-3-phenylprop-2-enamide
CID 155278050
(E)-N-[(E)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-3-phenylprop-2-enamide
CID 2295931
5-phenyl-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 2798165
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
(E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione
CID 138009248
(E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 909634
(E)-3-phenyl-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]prop-2-enamide
CID 127179670
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
N-(2-oxoethyl)-N-[(E)-3-phenylprop-2-enoyl]pyrrolidine-1-carboxamide
CID 173273840
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione?
The IUPAC name of 4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione (CID 57310756) is 4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione.
What is the SMILES notation for 4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione?
The canonical SMILES for 4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione is O=C(C=Cc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of 4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione?
The InChIKey is IEGJBUVBBUGGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c16-13(14(17)15-10-4-5-11-15)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2.
What are the key properties of 4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione?
4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione has a molecular weight of 229.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione is sourced from PubChem (CID 57310756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).