(3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid

C17H22F3NO4 — CID 135110194

IUPAC(3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2ccccc2OC(F)(F)F)C[C@@H]1O
InChIInChI=1S/C17H22F3NO4/c1-2-7-16(15(23)24)8-9-21(11-14(16)22)10-12-5-3-4-6-13(12)25-17(18,19)20/h3-6,14,22H,2,7-11H2,1H3,(H,23,24)/t14-,16-/m0/s1
InChIKeyJJJVDKMWYRSANR-HOCLYGCPSA-N
MW361.36 g/mol
LogP3.02
Rot. Bonds6

About (3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid

(3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 135110194) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID135110194
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name(3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2ccccc2OC(F)(F)F)C[C@@H]1O
InChIInChI=1S/C17H22F3NO4/c1-2-7-16(15(23)24)8-9-21(11-14(16)22)10-12-5-3-4-6-13(12)25-17(18,19)20/h3-6,14,22H,2,7-11H2,1H3,(H,23,24)/t14-,16-/m0/s1
InChIKeyJJJVDKMWYRSANR-HOCLYGCPSA-N
XLogP3.02
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-3-hydroxy-4-propyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135117228
(3R,4S)-1-[(2-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135098454
(3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 165424586
(3R,4S)-3-hydroxy-1-[(2-methyl-3-pyridinyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135094029
(3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135115999
(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135118557
(3R,4S)-3-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 162630509
(3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135105447
4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 65065655
(3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 163306153
(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 134714158
(3aS,6aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045208

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid (CID 135110194) is (3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(Cc2ccccc2OC(F)(F)F)C[C@@H]1O.
What is the InChIKey of (3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is JJJVDKMWYRSANR-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H22F3NO4/c1-2-7-16(15(23)24)8-9-21(11-14(16)22)10-12-5-3-4-6-13(12)25-17(18,19)20/h3-6,14,22H,2,7-11H2,1H3,(H,23,24)/t14-,16-/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid?
(3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 361.36 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 135110194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).