(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one

C17H21NO3 — CID 95270198

IUPAC(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCCC[C@H]1C1OCCO1
InChIInChI=1S/C17H21NO3/c19-16(10-9-14-6-2-1-3-7-14)18-11-5-4-8-15(18)17-20-12-13-21-17/h1-3,6-7,9-10,15,17H,4-5,8,11-13H2/b10-9+/t15-/m0/s1
InChIKeyNCZRSIHGEBEVKK-FEAKQIBJSA-N
MW287.36 g/mol
LogP2.45
Rot. Bonds3

About (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 95270198) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID95270198
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCCC[C@H]1C1OCCO1
InChIInChI=1S/C17H21NO3/c19-16(10-9-14-6-2-1-3-7-14)18-11-5-4-8-15(18)17-20-12-13-21-17/h1-3,6-7,9-10,15,17H,4-5,8,11-13H2/b10-9+/t15-/m0/s1
InChIKeyNCZRSIHGEBEVKK-FEAKQIBJSA-N
XLogP2.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 110184789
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
CID 95266560
1-[(2R)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 95293830
(E)-1-[(5aS,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-3-phenylprop-2-en-1-one
CID 110124447
2-(2-chlorophenyl)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 95383453
1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 171140260
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
(2S)-N-benzyl-2-(1,3-dioxolan-2-yl)piperidine-1-carboxamide
CID 95268349
(E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 17426182
(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 13430534
(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110104334

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 95270198) is (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCCC[C@H]1C1OCCO1.
What is the InChIKey of (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is NCZRSIHGEBEVKK-FEAKQIBJSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16(10-9-14-6-2-1-3-7-14)18-11-5-4-8-15(18)17-20-12-13-21-17/h1-3,6-7,9-10,15,17H,4-5,8,11-13H2/b10-9+/t15-/m0/s1.
What are the key properties of (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 287.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 95270198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).