(2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid

C15H18F3NO3 — CID 141207575

IUPAC(2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
SMILESC[C@@H]1CC[C@H](COc2ccc(C(F)(F)F)cc2)CN1C(=O)O
InChIInChI=1S/C15H18F3NO3/c1-10-2-3-11(8-19(10)14(20)21)9-22-13-6-4-12(5-7-13)15(16,17)18/h4-7,10-11H,2-3,8-9H2,1H3,(H,20,21)/t10-,11+/m1/s1
InChIKeyCCHCICUQSBBFNC-MNOVXSKESA-N
MW317.31 g/mol
LogP3.86
Rot. Bonds3

About (2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid

(2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid (PubChem CID 141207575) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is (2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
PubChem CID141207575
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name(2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
SMILESC[C@@H]1CC[C@H](COc2ccc(C(F)(F)F)cc2)CN1C(=O)O
InChIInChI=1S/C15H18F3NO3/c1-10-2-3-11(8-19(10)14(20)21)9-22-13-6-4-12(5-7-13)15(16,17)18/h4-7,10-11H,2-3,8-9H2,1H3,(H,20,21)/t10-,11+/m1/s1
InChIKeyCCHCICUQSBBFNC-MNOVXSKESA-N
XLogP3.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 91188550
tert-butyl (2R,5R)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 59277671
2-chloro-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 162679473
2-methyl-5-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 87507429
2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 58737477
4-[[4-(methoxymethyl)cyclohexyl]methoxy]benzoic acid
CID 71350280
1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 128984367
3-[(4-hydroxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 71060222
2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene
CID 142125090
(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 58737388
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
(2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 166644286

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid?
The IUPAC name of (2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid (CID 141207575) is (2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid is C[C@@H]1CC[C@H](COc2ccc(C(F)(F)F)cc2)CN1C(=O)O.
What is the InChIKey of (2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid?
The InChIKey is CCHCICUQSBBFNC-MNOVXSKESA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-10-2-3-11(8-19(10)14(20)21)9-22-13-6-4-12(5-7-13)15(16,17)18/h4-7,10-11H,2-3,8-9H2,1H3,(H,20,21)/t10-,11+/m1/s1.
What are the key properties of (2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid?
(2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid has a molecular weight of 317.31 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141207575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).