(3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol

C17H27NO2 — CID 155912185

IUPAC(3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol
SMILESCCC[C@]1(CO)CCN(CCc2ccccc2)C[C@H]1O
InChIInChI=1S/C17H27NO2/c1-2-9-17(14-19)10-12-18(13-16(17)20)11-8-15-6-4-3-5-7-15/h3-7,16,19-20H,2,8-14H2,1H3/t16-,17-/m1/s1
InChIKeyZERWWHLHBJDWDC-IAGOWNOFSA-N
MW277.41 g/mol
LogP2.07
Rot. Bonds6

About (3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol

(3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol (PubChem CID 155912185) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol
PubChem CID155912185
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol
SMILESCCC[C@]1(CO)CCN(CCc2ccccc2)C[C@H]1O
InChIInChI=1S/C17H27NO2/c1-2-9-17(14-19)10-12-18(13-16(17)20)11-8-15-6-4-3-5-7-15/h3-7,16,19-20H,2,8-14H2,1H3/t16-,17-/m1/s1
InChIKeyZERWWHLHBJDWDC-IAGOWNOFSA-N
XLogP2.07
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-phenylethyl)-4-(propylamino)piperidin-4-yl]ethanol
CID 65234970
(3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol
CID 134697649
(1S,3R)-7-(2-phenylethyl)-7-azaspiro[3.5]nonane-1,3-diol
CID 72916080
(3S,4R)-4-(hydroxymethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-4-propylpiperidin-3-ol
CID 134714037
(3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol
CID 134701590
(3R,4R)-4-(hydroxymethyl)-4-propyl-1-(5-propylpyrimidin-2-yl)piperidin-3-ol
CID 155911912
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 155499872
(3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol
CID 155911930
(3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol
CID 134697868
(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol
CID 134696890
(3S,4R)-4-(hydroxymethyl)-1-(1,6-naphthyridin-5-yl)-4-propylpiperidin-3-ol
CID 155915717
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 155915724

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol?
The IUPAC name of (3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol (CID 155912185) is (3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol?
The canonical SMILES for (3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol is CCC[C@]1(CO)CCN(CCc2ccccc2)C[C@H]1O.
What is the InChIKey of (3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol?
The InChIKey is ZERWWHLHBJDWDC-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H27NO2/c1-2-9-17(14-19)10-12-18(13-16(17)20)11-8-15-6-4-3-5-7-15/h3-7,16,19-20H,2,8-14H2,1H3/t16-,17-/m1/s1.
What are the key properties of (3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol?
(3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol has a molecular weight of 277.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol is sourced from PubChem (CID 155912185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).