(2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid

C15H18F3NO3 — CID 122125065

IUPAC(2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1cc(O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO3/c1-9-13(14(21)22)3-2-4-19(9)8-10-5-11(15(16,17)18)7-12(20)6-10/h5-7,9,13,20H,2-4,8H2,1H3,(H,21,22)/t9-,13-/m1/s1
InChIKeyOKZMASJLFYEXFG-NOZJJQNGSA-N
MW317.31 g/mol
LogP3.10
Rot. Bonds3

About (2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122125065) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is (2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122125065
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name(2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1cc(O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO3/c1-9-13(14(21)22)3-2-4-19(9)8-10-5-11(15(16,17)18)7-12(20)6-10/h5-7,9,13,20H,2-4,8H2,1H3,(H,21,22)/t9-,13-/m1/s1
InChIKeyOKZMASJLFYEXFG-NOZJJQNGSA-N
XLogP3.10
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 122040384
(2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124631
(2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125062
(2R,3R)-1-[(4-cyclopropylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125097
(2R,3R)-2-methyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 122124688
(2R,3R)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124962
(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124911
(2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 167949979
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
(2S,3S)-1-[(6-methoxynaphthalen-2-yl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124651
(2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid
CID 122125043
(2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid
CID 122105209

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid (CID 122125065) is (2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1Cc1cc(O)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is OKZMASJLFYEXFG-NOZJJQNGSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-9-13(14(21)22)3-2-4-19(9)8-10-5-11(15(16,17)18)7-12(20)6-10/h5-7,9,13,20H,2-4,8H2,1H3,(H,21,22)/t9-,13-/m1/s1.
What are the key properties of (2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 317.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122125065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).