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

C19H29NO2 — CID 162848140

IUPAC1-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]pentan-2-one
SMILESCCCC(=O)C[C@H]1CCC[C@H](C[C@H](O)c2ccccc2)N1C
InChIInChI=1S/C19H29NO2/c1-3-8-18(21)13-16-11-7-12-17(20(16)2)14-19(22)15-9-5-4-6-10-15/h4-6,9-10,16-17,19,22H,3,7-8,11-14H2,1-2H3/t16-,17-,19+/m1/s1
InChIKeyLBUHHGOPKBBKHJ-LMMKCTJWSA-N
MW303.45 g/mol
LogP3.72
Rot. Bonds7

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

1-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]pentan-2-one (PubChem CID 162848140) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]pentan-2-one.

Molecular Properties

Compound Name1-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]pentan-2-one
PubChem CID162848140
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name1-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]pentan-2-one
SMILESCCCC(=O)C[C@H]1CCC[C@H](C[C@H](O)c2ccccc2)N1C
InChIInChI=1S/C19H29NO2/c1-3-8-18(21)13-16-11-7-12-17(20(16)2)14-19(22)15-9-5-4-6-10-15/h4-6,9-10,16-17,19,22H,3,7-8,11-14H2,1-2H3/t16-,17-,19+/m1/s1
InChIKeyLBUHHGOPKBBKHJ-LMMKCTJWSA-N
XLogP3.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Lobelanidine
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]pentan-2-one?
The IUPAC name of 1-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]pentan-2-one (CID 162848140) is 1-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]pentan-2-one.
What is the SMILES notation for 1-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]pentan-2-one?
The canonical SMILES for 1-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]pentan-2-one is CCCC(=O)C[C@H]1CCC[C@H](C[C@H](O)c2ccccc2)N1C.
What is the InChIKey of 1-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]pentan-2-one?
The InChIKey is LBUHHGOPKBBKHJ-LMMKCTJWSA-N. The full InChI is InChI=1S/C19H29NO2/c1-3-8-18(21)13-16-11-7-12-17(20(16)2)14-19(22)15-9-5-4-6-10-15/h4-6,9-10,16-17,19,22H,3,7-8,11-14H2,1-2H3/t16-,17-,19+/m1/s1.
What are the key properties of 1-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]pentan-2-one?
1-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]pentan-2-one has a molecular weight of 303.45 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]pentan-2-one is sourced from PubChem (CID 162848140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).