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

C17H27NO2 — CID 162974675

IUPAC(2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]piperidin-2-yl]butan-2-ol
SMILESCC[C@H](O)C[C@H]1CCC[C@@H](C[C@H](O)c2ccccc2)N1
InChIInChI=1S/C17H27NO2/c1-2-16(19)11-14-9-6-10-15(18-14)12-17(20)13-7-4-3-5-8-13/h3-5,7-8,14-20H,2,6,9-12H2,1H3/t14-,15+,16+,17+/m1/s1
InChIKeyWALGFYSBKDXXNZ-QZWWFDLISA-N
MW277.41 g/mol
LogP2.78
Rot. Bonds6

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

(2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]piperidin-2-yl]butan-2-ol (PubChem CID 162974675) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]piperidin-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]piperidin-2-yl]butan-2-ol
PubChem CID162974675
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]piperidin-2-yl]butan-2-ol
SMILESCC[C@H](O)C[C@H]1CCC[C@@H](C[C@H](O)c2ccccc2)N1
InChIInChI=1S/C17H27NO2/c1-2-16(19)11-14-9-6-10-15(18-14)12-17(20)13-7-4-3-5-8-13/h3-5,7-8,14-20H,2,6,9-12H2,1H3/t14-,15+,16+,17+/m1/s1
InChIKeyWALGFYSBKDXXNZ-QZWWFDLISA-N
XLogP2.78
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]piperidin-2-yl]butan-2-ol?
The IUPAC name of (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]piperidin-2-yl]butan-2-ol (CID 162974675) is (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]piperidin-2-yl]butan-2-ol.
What is the SMILES notation for (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]piperidin-2-yl]butan-2-ol?
The canonical SMILES for (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]piperidin-2-yl]butan-2-ol is CC[C@H](O)C[C@H]1CCC[C@@H](C[C@H](O)c2ccccc2)N1.
What is the InChIKey of (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]piperidin-2-yl]butan-2-ol?
The InChIKey is WALGFYSBKDXXNZ-QZWWFDLISA-N. The full InChI is InChI=1S/C17H27NO2/c1-2-16(19)11-14-9-6-10-15(18-14)12-17(20)13-7-4-3-5-8-13/h3-5,7-8,14-20H,2,6,9-12H2,1H3/t14-,15+,16+,17+/m1/s1.
What are the key properties of (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]piperidin-2-yl]butan-2-ol?
(2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]piperidin-2-yl]butan-2-ol has a molecular weight of 277.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]piperidin-2-yl]butan-2-ol is sourced from PubChem (CID 162974675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).