4-benzyl-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol

C21H27NO3 — CID 10020212

IUPAC4-benzyl-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol
SMILESC[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C21H27NO3/c1-16(20(24)18-7-9-19(23)10-8-18)22-13-11-21(25,12-14-22)15-17-5-3-2-4-6-17/h2-10,16,20,23-25H,11-15H2,1H3/t16-,20+/m0/s1
InChIKeyFMCPCSGAJIHZSJ-OXJNMPFZSA-N
MW341.45 g/mol
LogP2.88
Rot. Bonds5

About 4-benzyl-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol

4-benzyl-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol (PubChem CID 10020212) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-benzyl-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-benzyl-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol
PubChem CID10020212
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name4-benzyl-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol
SMILESC[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C21H27NO3/c1-16(20(24)18-7-9-19(23)10-8-18)22-13-11-21(25,12-14-22)15-17-5-3-2-4-6-17/h2-10,16,20,23-25H,11-15H2,1H3/t16-,20+/m0/s1
InChIKeyFMCPCSGAJIHZSJ-OXJNMPFZSA-N
XLogP2.88
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol?
The IUPAC name of 4-benzyl-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol (CID 10020212) is 4-benzyl-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol.
What is the SMILES notation for 4-benzyl-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol?
The canonical SMILES for 4-benzyl-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol is C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol?
The InChIKey is FMCPCSGAJIHZSJ-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H27NO3/c1-16(20(24)18-7-9-19(23)10-8-18)22-13-11-21(25,12-14-22)15-17-5-3-2-4-6-17/h2-10,16,20,23-25H,11-15H2,1H3/t16-,20+/m0/s1.
What are the key properties of 4-benzyl-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol?
4-benzyl-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol has a molecular weight of 341.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol is sourced from PubChem (CID 10020212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).