(E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one

C21H28N2O2 — CID 110305827

IUPAC(E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCC[C@H]1C(=O)N1CCC(C)CC1)c1ccccc1
InChIInChI=1S/C21H28N2O2/c1-16-10-13-22(14-11-16)21(25)19-9-6-12-23(19)20(24)15-17(2)18-7-4-3-5-8-18/h3-5,7-8,15-16,19H,6,9-14H2,1-2H3/b17-15+/t19-/m0/s1
InChIKeyHTKXOZNNRZQBAE-LQATUXICSA-N
MW340.47 g/mol
LogP3.34
Rot. Bonds3

About (E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one

(E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one (PubChem CID 110305827) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
PubChem CID110305827
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCC[C@H]1C(=O)N1CCC(C)CC1)c1ccccc1
InChIInChI=1S/C21H28N2O2/c1-16-10-13-22(14-11-16)21(25)19-9-6-12-23(19)20(24)15-17(2)18-7-4-3-5-8-18/h3-5,7-8,15-16,19H,6,9-14H2,1-2H3/b17-15+/t19-/m0/s1
InChIKeyHTKXOZNNRZQBAE-LQATUXICSA-N
XLogP3.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.34
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

(E)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 110305890
[(2S)-1-(2-methylbenzoyl)pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285877
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 86251212
(Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 99698505
benzyl 2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3556516
1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 110285901
(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
CID 110297075
[(2S)-1-(4-tert-butylbenzoyl)pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285892
(4-methylpiperidin-1-yl)-[1-(pyridine-3-carbonyl)piperidin-2-yl]methanone
CID 119032862
(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
(E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one
CID 132969354
(E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one
CID 94645878

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one (CID 110305827) is (E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one is C/C(=C\C(=O)N1CCC[C@H]1C(=O)N1CCC(C)CC1)c1ccccc1.
What is the InChIKey of (E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one?
The InChIKey is HTKXOZNNRZQBAE-LQATUXICSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-16-10-13-22(14-11-16)21(25)19-9-6-12-23(19)20(24)15-17(2)18-7-4-3-5-8-18/h3-5,7-8,15-16,19H,6,9-14H2,1-2H3/b17-15+/t19-/m0/s1.
What are the key properties of (E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one?
(E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one has a molecular weight of 340.47 g/mol, XLogP of 3.34, 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-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one is sourced from PubChem (CID 110305827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).