acetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol

C17H27NO4 — CID 138473437

IUPACacetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol
SMILESCC(=O)O.CCC[C@H]1CCC[C@H]([C@H](O)c2cccc(O)c2)N1
InChIInChI=1S/C15H23NO2.C2H4O2/c1-2-5-12-7-4-9-14(16-12)15(18)11-6-3-8-13(17)10-11;1-2(3)4/h3,6,8,10,12,14-18H,2,4-5,7,9H2,1H3;1H3,(H,3,4)/t12-,14+,15+;/m0./s1
InChIKeyLUWRTQNBKVCDLT-SQFLUBDYSA-N
MW309.41 g/mol
LogP2.83
Rot. Bonds4

About acetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol

acetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol (PubChem CID 138473437) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is acetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol.

Molecular Properties

Compound Nameacetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol
PubChem CID138473437
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Nameacetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol
SMILESCC(=O)O.CCC[C@H]1CCC[C@H]([C@H](O)c2cccc(O)c2)N1
InChIInChI=1S/C15H23NO2.C2H4O2/c1-2-5-12-7-4-9-14(16-12)15(18)11-6-3-8-13(17)10-11;1-2(3)4/h3,6,8,10,12,14-18H,2,4-5,7,9H2,1H3;1H3,(H,3,4)/t12-,14+,15+;/m0./s1
InChIKeyLUWRTQNBKVCDLT-SQFLUBDYSA-N
XLogP2.83
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol?
The IUPAC name of acetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol (CID 138473437) is acetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol.
What is the SMILES notation for acetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol?
The canonical SMILES for acetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol is CC(=O)O.CCC[C@H]1CCC[C@H]([C@H](O)c2cccc(O)c2)N1.
What is the InChIKey of acetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol?
The InChIKey is LUWRTQNBKVCDLT-SQFLUBDYSA-N. The full InChI is InChI=1S/C15H23NO2.C2H4O2/c1-2-5-12-7-4-9-14(16-12)15(18)11-6-3-8-13(17)10-11;1-2(3)4/h3,6,8,10,12,14-18H,2,4-5,7,9H2,1H3;1H3,(H,3,4)/t12-,14+,15+;/m0./s1.
What are the key properties of acetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol?
acetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol has a molecular weight of 309.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol is sourced from PubChem (CID 138473437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).