(3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone

C17H24FNO3 — CID 155499155

IUPAC(3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2cc(C)cc(F)c2)CC[C@H]1O
InChIInChI=1S/C17H24FNO3/c1-3-5-17(11-20)10-19(6-4-15(17)21)16(22)13-7-12(2)8-14(18)9-13/h7-9,15,20-21H,3-6,10-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyOZCYNFIHXBVBLF-WBVHZDCISA-N
MW309.38 g/mol
LogP2.12
Rot. Bonds4

About (3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone

(3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone (PubChem CID 155499155) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is (3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
PubChem CID155499155
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name(3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2cc(C)cc(F)c2)CC[C@H]1O
InChIInChI=1S/C17H24FNO3/c1-3-5-17(11-20)10-19(6-4-15(17)21)16(22)13-7-12(2)8-14(18)9-13/h7-9,15,20-21H,3-6,10-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyOZCYNFIHXBVBLF-WBVHZDCISA-N
XLogP2.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155495563
(2,6-dimethylpyrimidin-4-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155498555
3-chloro-5-[(3R,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1H-pyridin-2-one
CID 134699659
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone
CID 155499464
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 155506478
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-quinolin-3-ylmethanone
CID 155502249
4-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 155910949
4-[(3R,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-quinolin-2-one
CID 134701632
(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155504830
1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 157012803
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 155496131
1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 155492666

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
The IUPAC name of (3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone (CID 155499155) is (3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone is CCC[C@@]1(CO)CN(C(=O)c2cc(C)cc(F)c2)CC[C@H]1O.
What is the InChIKey of (3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
The InChIKey is OZCYNFIHXBVBLF-WBVHZDCISA-N. The full InChI is InChI=1S/C17H24FNO3/c1-3-5-17(11-20)10-19(6-4-15(17)21)16(22)13-7-12(2)8-14(18)9-13/h7-9,15,20-21H,3-6,10-11H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of (3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
(3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone has a molecular weight of 309.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone is sourced from PubChem (CID 155499155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).