(3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid

C17H24FNO3 — CID 163311131

IUPAC(3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2cc(C)cc(F)c2)CC[C@@H]1O
InChIInChI=1S/C17H24FNO3/c1-3-5-17(16(21)22)11-19(6-4-15(17)20)10-13-7-12(2)8-14(18)9-13/h7-9,15,20H,3-6,10-11H2,1-2H3,(H,21,22)/t15-,17+/m0/s1
InChIKeyZJEJGVYDLPDLHQ-DOTOQJQBSA-N
MW309.38 g/mol
LogP2.57
Rot. Bonds5

About (3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid

(3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid (PubChem CID 163311131) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is (3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
PubChem CID163311131
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name(3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2cc(C)cc(F)c2)CC[C@@H]1O
InChIInChI=1S/C17H24FNO3/c1-3-5-17(16(21)22)11-19(6-4-15(17)20)10-13-7-12(2)8-14(18)9-13/h7-9,15,20H,3-6,10-11H2,1-2H3,(H,21,22)/t15-,17+/m0/s1
InChIKeyZJEJGVYDLPDLHQ-DOTOQJQBSA-N
XLogP2.57
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163306788
formic acid;(3R,4S)-4-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 171316568
(3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163313997
(3R,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163307320
(3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163318634
(3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid
CID 163304896
(3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163316107
(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163305251
(3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid
CID 163312393
1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4022885
(3R,4S)-1-[2-(4-fluorophenyl)acetyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162630367
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164689332

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid (CID 163311131) is (3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(Cc2cc(C)cc(F)c2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The InChIKey is ZJEJGVYDLPDLHQ-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-3-5-17(16(21)22)11-19(6-4-15(17)20)10-13-7-12(2)8-14(18)9-13/h7-9,15,20H,3-6,10-11H2,1-2H3,(H,21,22)/t15-,17+/m0/s1.
What are the key properties of (3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
(3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid has a molecular weight of 309.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(3-fluoro-5-methylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163311131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).