1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one

C18H27NO2 — CID 162971198

IUPAC1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one
SMILESCCC(=O)C[C@@H]1CCC[C@@H](C[C@H](O)c2ccccc2)N1C
InChIInChI=1S/C18H27NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-6,8-9,15-16,18,21H,3,7,10-13H2,1-2H3/t15-,16-,18-/m0/s1
InChIKeyVFMQEDIHEJZHAD-BQFCYCMXSA-N
MW289.42 g/mol
LogP3.33
Rot. Bonds6

About 1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one

1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one (PubChem CID 162971198) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one.

Molecular Properties

Compound Name1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one
PubChem CID162971198
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one
SMILESCCC(=O)C[C@@H]1CCC[C@@H](C[C@H](O)c2ccccc2)N1C
InChIInChI=1S/C18H27NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-6,8-9,15-16,18,21H,3,7,10-13H2,1-2H3/t15-,16-,18-/m0/s1
InChIKeyVFMQEDIHEJZHAD-BQFCYCMXSA-N
XLogP3.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Lobeline, (+)-
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Lobelanidine
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2-(6-(2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethan-1-one
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10S-hydroxylobelane
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one?
The IUPAC name of 1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one (CID 162971198) is 1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one.
What is the SMILES notation for 1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one?
The canonical SMILES for 1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one is CCC(=O)C[C@@H]1CCC[C@@H](C[C@H](O)c2ccccc2)N1C.
What is the InChIKey of 1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one?
The InChIKey is VFMQEDIHEJZHAD-BQFCYCMXSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-6,8-9,15-16,18,21H,3,7,10-13H2,1-2H3/t15-,16-,18-/m0/s1.
What are the key properties of 1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one?
1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one has a molecular weight of 289.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-one is sourced from PubChem (CID 162971198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).