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

C18H29NO2 — CID 162910407

IUPAC(2S)-1-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-ol
SMILESCC[C@H](O)C[C@@H]1CCC[C@H](C[C@H](O)c2ccccc2)N1C
InChIInChI=1S/C18H29NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-6,8-9,15-18,20-21H,3,7,10-13H2,1-2H3/t15-,16+,17-,18-/m0/s1
InChIKeyXJGNXZWMUQOBJJ-MHORFTMASA-N
MW291.44 g/mol
LogP3.12
Rot. Bonds6

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

(2S)-1-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-ol (PubChem CID 162910407) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-ol
PubChem CID162910407
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(2S)-1-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-ol
SMILESCC[C@H](O)C[C@@H]1CCC[C@H](C[C@H](O)c2ccccc2)N1C
InChIInChI=1S/C18H29NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-6,8-9,15-18,20-21H,3,7,10-13H2,1-2H3/t15-,16+,17-,18-/m0/s1
InChIKeyXJGNXZWMUQOBJJ-MHORFTMASA-N
XLogP3.12
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-ol?
The IUPAC name of (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-ol (CID 162910407) is (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-ol.
What is the SMILES notation for (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-ol?
The canonical SMILES for (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-ol is CC[C@H](O)C[C@@H]1CCC[C@H](C[C@H](O)c2ccccc2)N1C.
What is the InChIKey of (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-ol?
The InChIKey is XJGNXZWMUQOBJJ-MHORFTMASA-N. The full InChI is InChI=1S/C18H29NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-6,8-9,15-18,20-21H,3,7,10-13H2,1-2H3/t15-,16+,17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-ol?
(2S)-1-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-ol has a molecular weight of 291.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-ol is sourced from PubChem (CID 162910407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).