(5S,6S)-5-ethyl-1-[(1S)-2-hydroxy-1-phenylethyl]-6-prop-2-enylpiperidin-2-one

C18H25NO2 — CID 50922838

IUPAC(5S,6S)-5-ethyl-1-[(1S)-2-hydroxy-1-phenylethyl]-6-prop-2-enylpiperidin-2-one
SMILESC=CC[C@H]1[C@@H](CC)CCC(=O)N1[C@H](CO)c1ccccc1
InChIInChI=1S/C18H25NO2/c1-3-8-16-14(4-2)11-12-18(21)19(16)17(13-20)15-9-6-5-7-10-15/h3,5-7,9-10,14,16-17,20H,1,4,8,11-13H2,2H3/t14-,16-,17+/m0/s1
InChIKeyWZOCMMVFZDHYOI-BHYGNILZSA-N
MW287.40 g/mol
LogP3.31
Rot. Bonds6

About (5S,6S)-5-ethyl-1-[(1S)-2-hydroxy-1-phenylethyl]-6-prop-2-enylpiperidin-2-one

(5S,6S)-5-ethyl-1-[(1S)-2-hydroxy-1-phenylethyl]-6-prop-2-enylpiperidin-2-one (PubChem CID 50922838) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (5S,6S)-5-ethyl-1-[(1S)-2-hydroxy-1-phenylethyl]-6-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(5S,6S)-5-ethyl-1-[(1S)-2-hydroxy-1-phenylethyl]-6-prop-2-enylpiperidin-2-one
PubChem CID50922838
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(5S,6S)-5-ethyl-1-[(1S)-2-hydroxy-1-phenylethyl]-6-prop-2-enylpiperidin-2-one
SMILESC=CC[C@H]1[C@@H](CC)CCC(=O)N1[C@H](CO)c1ccccc1
InChIInChI=1S/C18H25NO2/c1-3-8-16-14(4-2)11-12-18(21)19(16)17(13-20)15-9-6-5-7-10-15/h3,5-7,9-10,14,16-17,20H,1,4,8,11-13H2,2H3/t14-,16-,17+/m0/s1
InChIKeyWZOCMMVFZDHYOI-BHYGNILZSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-Methyl-piperidin-1-YL)-phenyl-acetic acid hydrochloride
CID 16192951
alpha-(Acetylmethylamino)-benzeneacetic acid
CID 3861124
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CID 4309781
4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
CID 24761275
trans-(1S,2S)-N-[(1R)-2-hydroxy-1-phenylethyl]-2-phenylcyclohexane-1-carboxamide
CID 145991916
N-((2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl)-N-methylcyclohexanecarboxamide
CID 51360903
2,2-Dimethyl-1-(3-phenylmorpholin-4-yl)propan-1-one
CID 110728326
2-(4-Methylpiperidin-1-yl)-2-phenylacetic acid
CID 3157175
N-[(1R)-2-hydroxy-1-phenylethyl]octanamide
CID 44382914
N-(2-hydroxy-1-phenylethyl)-N,2,2-trimethylbutanamide
CID 121446752
(3S,5R,6R)-1,3,6-Tribenzyl-5-hydroxy-piperidin-2-one
CID 468424
Morpholine, 2,5-dimethyl-3-phenyl-4-(2-propylvaleryl)-
CID 3064263

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-ethyl-1-[(1S)-2-hydroxy-1-phenylethyl]-6-prop-2-enylpiperidin-2-one?
The IUPAC name of (5S,6S)-5-ethyl-1-[(1S)-2-hydroxy-1-phenylethyl]-6-prop-2-enylpiperidin-2-one (CID 50922838) is (5S,6S)-5-ethyl-1-[(1S)-2-hydroxy-1-phenylethyl]-6-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (5S,6S)-5-ethyl-1-[(1S)-2-hydroxy-1-phenylethyl]-6-prop-2-enylpiperidin-2-one?
The canonical SMILES for (5S,6S)-5-ethyl-1-[(1S)-2-hydroxy-1-phenylethyl]-6-prop-2-enylpiperidin-2-one is C=CC[C@H]1[C@@H](CC)CCC(=O)N1[C@H](CO)c1ccccc1.
What is the InChIKey of (5S,6S)-5-ethyl-1-[(1S)-2-hydroxy-1-phenylethyl]-6-prop-2-enylpiperidin-2-one?
The InChIKey is WZOCMMVFZDHYOI-BHYGNILZSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-8-16-14(4-2)11-12-18(21)19(16)17(13-20)15-9-6-5-7-10-15/h3,5-7,9-10,14,16-17,20H,1,4,8,11-13H2,2H3/t14-,16-,17+/m0/s1.
What are the key properties of (5S,6S)-5-ethyl-1-[(1S)-2-hydroxy-1-phenylethyl]-6-prop-2-enylpiperidin-2-one?
(5S,6S)-5-ethyl-1-[(1S)-2-hydroxy-1-phenylethyl]-6-prop-2-enylpiperidin-2-one has a molecular weight of 287.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-ethyl-1-[(1S)-2-hydroxy-1-phenylethyl]-6-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 50922838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).