(2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one

C17H21NO — CID 101181670

IUPAC(2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one
SMILESC=CCN1[C@H](c2ccccc2)CC(=O)[C@H](C)[C@@H]1C=C
InChIInChI=1S/C17H21NO/c1-4-11-18-15(5-2)13(3)17(19)12-16(18)14-9-7-6-8-10-14/h4-10,13,15-16H,1-2,11-12H2,3H3/t13-,15+,16+/m1/s1
InChIKeyHAQKBLPYBZNVQO-KBMXLJTQSA-N
MW255.36 g/mol
LogP3.38
Rot. Bonds4

About (2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one

(2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one (PubChem CID 101181670) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one.

Molecular Properties

Compound Name(2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one
PubChem CID101181670
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one
SMILESC=CCN1[C@H](c2ccccc2)CC(=O)[C@H](C)[C@@H]1C=C
InChIInChI=1S/C17H21NO/c1-4-11-18-15(5-2)13(3)17(19)12-16(18)14-9-7-6-8-10-14/h4-10,13,15-16H,1-2,11-12H2,3H3/t13-,15+,16+/m1/s1
InChIKeyHAQKBLPYBZNVQO-KBMXLJTQSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one?
The IUPAC name of (2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one (CID 101181670) is (2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one.
What is the SMILES notation for (2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one?
The canonical SMILES for (2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one is C=CCN1[C@H](c2ccccc2)CC(=O)[C@H](C)[C@@H]1C=C.
What is the InChIKey of (2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one?
The InChIKey is HAQKBLPYBZNVQO-KBMXLJTQSA-N. The full InChI is InChI=1S/C17H21NO/c1-4-11-18-15(5-2)13(3)17(19)12-16(18)14-9-7-6-8-10-14/h4-10,13,15-16H,1-2,11-12H2,3H3/t13-,15+,16+/m1/s1.
What are the key properties of (2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one?
(2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one has a molecular weight of 255.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one is sourced from PubChem (CID 101181670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).