(E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one

C19H20N2O — CID 94645878

IUPAC(E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one
SMILESC/C(=C\C(=O)N1CCC[C@@H]1c1ccccn1)c1ccccc1
InChIInChI=1S/C19H20N2O/c1-15(16-8-3-2-4-9-16)14-19(22)21-13-7-11-18(21)17-10-5-6-12-20-17/h2-6,8-10,12,14,18H,7,11,13H2,1H3/b15-14+/t18-/m1/s1
InChIKeyWATPPVUIGFIWNP-LGHUBQEGSA-N
MW292.38 g/mol
LogP3.85
Rot. Bonds3

About (E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one

(E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one (PubChem CID 94645878) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is (E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one
PubChem CID94645878
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name(E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one
SMILESC/C(=C\C(=O)N1CCC[C@@H]1c1ccccn1)c1ccccc1
InChIInChI=1S/C19H20N2O/c1-15(16-8-3-2-4-9-16)14-19(22)21-13-7-11-18(21)17-10-5-6-12-20-17/h2-6,8-10,12,14,18H,7,11,13H2,1H3/b15-14+/t18-/m1/s1
InChIKeyWATPPVUIGFIWNP-LGHUBQEGSA-N
XLogP3.85
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.85
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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Related Compounds

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 86251212
2-(dimethylamino)-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone
CID 73440457
(3-chlorophenyl)-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 47380034
(Z)-1-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-phenylbut-2-en-1-one
CID 95980449
N-propyl-2-pyridin-2-ylpyrrolidine-1-carboxamide
CID 47386252
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
(E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 110305827
2-(2-pyridin-2-ylpyrrolidin-1-yl)acetic acid
CID 131863720
(E)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 110305890
[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 94810217
2-(benzotriazol-2-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone
CID 77091255
[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 94616580

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one (CID 94645878) is (E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one is C/C(=C\C(=O)N1CCC[C@@H]1c1ccccn1)c1ccccc1.
What is the InChIKey of (E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is WATPPVUIGFIWNP-LGHUBQEGSA-N. The full InChI is InChI=1S/C19H20N2O/c1-15(16-8-3-2-4-9-16)14-19(22)21-13-7-11-18(21)17-10-5-6-12-20-17/h2-6,8-10,12,14,18H,7,11,13H2,1H3/b15-14+/t18-/m1/s1.
What are the key properties of (E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one?
(E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 292.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 94645878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).